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ZINC03235646,,, :Molecular Weight495.59056 [g/mol]Molecular FormulaC

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摘 要:ZINC03235646,,, :Molecular Weight495.59056 [g/mol]Molecular FormulaC26H29N3O5SXLogP4.7H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count7Tautomer Count2Exact Mass495.182792MonoIsotopic Mass495.182792Topological Polar Surface Area117Heavy Atom Count3
[Synonyms]
ZINC03235646


Properties Computed from Structure:Molecular Weight495.59056 [g/mol]Molecular FormulaC26H29N3O5SXLogP4.7H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count7Tautomer Count2Exact Mass495.182792MonoIsotopic Mass495.182792Topological Polar Surface Area117Heavy Atom Count35Formal Charge0Complexity981Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-[(2-cyanophenyl)amino]-2-oxoethyl]
3-[[(1S,5R)-1,3,
3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
Canonical SMILES: CC1(CC2CC(C1)(CN2S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=CC=C4C#N)C)C
Isomeric SMILES: CC1(C[C@@H]2C[C@](C1)(CN2S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=CC=
C4C#N)C)C
InChI: InChI=1/C26H29N3O5S/c1-25(2)12-20-13-26(3,16-25)17-29(20)35(32,
33)21-9-6-8-18(11-21)24(31)34-15-23(30)28-22-10-5-4-7-19(22)14-27/h4-11,
20H,12-13,15-17H2,1-3H3,(H,28,30)/t20-,26-/m1/s1/f/h28H


Compound Info:CID: 2353471  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 79 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30440486 - External ID: 1757976
   ZINC ( 1 )
SID: 2767623 - External ID: ZINC03235646

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2767623 - External ID: ZINC03235646

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2353471Molecular Weight495.59056 [g/mol]Molecular FormulaC26H29N3O5SXLogP4.7H-Bond Donor1H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ZINC03235646,,,   :Molecular Weight495.59056 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight495.59056 [g/mol]
Molecular FormulaC26H29N3O5S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass495.182792
MonoIsotopic Mass495.182792
Topological Polar Surface Area117
Heavy Atom Count35
Formal Charge0
Complexity981
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(2-cyanophenyl)amino]-2-oxoethyl]
3-[[(1S,5R)-1,3,
3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
Canonical SMILES: CC1(CC2CC(C1)(CN2S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=CC=C4C#N)C)C
Isomeric SMILES: CC1(C[C@@H]2C[C@](C1)(CN2S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=CC=
C4C#N)C)C
InChI: InChI=1/C26H29N3O5S/c1-25(2)12-20-13-26(3,16-25)17-29(20)35(32,
33)21-9-6-8-18(11-21)24(31)34-15-23(30)28-22-10-5-4-7-19(22)14-27/h4-11,
20H,12-13,15-17H2,1-3H3,(H,28,30)/t20-,26-/m1/s1/f/h28H

 
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