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ZINC00928864 2-chloro-N-[4-[[(1S,4R)-7,,7-dimethyl-2-oxo-1-bicyclo[2.2

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摘 要:ZINC00928864 2-chloro-N-[4-[[(1S,4R)-7,,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-2,,5-diethoxyphenyl]benzamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2Cl)OCC)NS(=O)(=O)CC34CCC(C3(C)C)CC4=O,Isomeric SMILES: CCOC1=CC(=C
[Synonyms]
ZINC00928864
[Structure]
ZINC00928864 2-chloro-N-[4-[[(1S,4R)-7,,7-dimethyl-2-oxo-1-bicyclo[2.2

[ Properties Computed from Structure]
Molecular Weight549.07872 [g/mol]
Molecular FormulaC27H33ClN2O6S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count10
Tautomer Count4
Exact Mass548.174785
MonoIsotopic Mass548.174785
Topological Polar Surface Area111
Heavy Atom Count37
Formal Charge0
Complexity953
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-chloro-N-[4-[[(1S,4R)-7,
7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-2,
5-diethoxyphenyl]benzamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2Cl)OCC)NS(=O)(=O)CC34CCC(C3(C)C)CC4=O
Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2Cl)OCC)NS(=O)(=O)C[C@@]34CC[C@@H](C3(C)
C)CC4=O
InChI: InChI=1/C27H33ClN2O6S/c1-5-35-22-15-21(30-37(33,
34)16-27-12-11-17(13-24(27)31)26(27,
3)4)23(36-6-2)14-20(22)29-25(32)18-9-7-8-10-19(18)28/h7-10,14-15,17,30H,
5-6,11-13,16H2,1-4H3,(H,29,32)/t17-,27-/m1/s1/f/h29H

 
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