N-[(3S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 773676
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H21ClN2O4/c1-12(24)22-18-11-23(20(26)14-5-8-19(25)17(21)9-14)10-16(18)13-3-6-15(27-2)7-4-13/h3-9,16,18,25H,10-11H2,1-2H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: YCCPTYFIXPCXBV-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.954166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9823536
• LogD (pH = 7.4): 1.4275033
• Log P: 1.9972385
• Molar Refractivity: 102.6503 cm^3
• Polarizability: 39.334923 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.02
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4