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(2R)-N-[(1S)-2-(cyclohexylamino)-1-(3,,4-dimethoxyphenyl)-2-oxoethyl]

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摘 要: (2R)-N-[(1S)-2-(cyclohexylamino)-1-(3,,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: COC1=C(C=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)F)C(=O)C4COC5=CC=CC=,C5O4)OC,Isomeric SMILES: COC1
[Synonyms]

[Structure]
 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(3,,4-dimethoxyphenyl)-2-oxoethyl]

[ Properties Computed from Structure]
Molecular Weight548.601923 [g/mol]
Molecular FormulaC31H33FN2O6
XLogP4.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass548.232265
MonoIsotopic Mass548.232265
Topological Polar Surface Area86.3
Heavy Atom Count40
Formal Charge0
Complexity833
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: (2R)-N-[(1S)-2-(cyclohexylamino)-1-(3,
4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: COC1=C(C=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)F)C(=O)C4COC5=CC=CC=
C5O4)OC
Isomeric SMILES: COC1=C(C=C(C=C1)[C@@H](C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)F)C(=O)[C@H]4COC5=
CC=CC=C5O4)OC
InChI: InChI=1/C31H33FN2O6/c1-37-24-17-12-20(18-27(24)38-2)29(30(35)33-22-8-4-
3-5-9-22)34(23-15-13-21(32)14-16-23)31(36)28-19-39-25-10-6-7-11-26(25)
40-28/h6-7,10-18,22,28-29H,3-5,8-9,19H2,1-2H3,(H,33,35)/t28-,
29+/m1/s1/f/h33H

 
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