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ZINC03481333 [2-[(4-methoxyphenyl)amino]-2-oxoethyl],(2R)-1-(4-chlorop

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摘 要:ZINC03481333 [2-[(4-methoxyphenyl)amino]-2-oxoethyl],(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate,Canonical SMILES: COC1=CC=C(C=C1)NC(=O)COC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)Cl,Isomeric SMILES: COC1=CC=C(C=C1)NC(=O)COC(=O)[C@H]2CCCN2S(=O)(
[Synonyms]
ZINC03481333
[Structure]
ZINC03481333 [2-[(4-methoxyphenyl)amino]-2-oxoethyl],(2R)-1-(4-chlorop

[ Properties Computed from Structure]
Molecular Weight452.90854 [g/mol]
Molecular FormulaC20H21ClN2O6S
XLogP2.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass452.080885
MonoIsotopic Mass452.080885
Topological Polar Surface Area102
Heavy Atom Count30
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(4-methoxyphenyl)amino]-2-oxoethyl]
(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
Canonical SMILES: COC1=CC=C(C=C1)NC(=O)COC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)Cl
Isomeric SMILES: COC1=CC=C(C=C1)NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1/C20H21ClN2O6S/c1-28-16-8-6-15(7-9-16)22-19(24)13-29-20(25)18-3-
2-12-23(18)30(26,27)17-10-4-14(21)5-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,
22,24)/t18-/m1/s1/f/h22H

 
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