(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(4-chlorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 432946
• Molecular Formular: C28H30ClN3O3
• Molecular Mass: 492.0091
• Monoisotopic Mass: 491.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(Cl)cc1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C28H30ClN3O3/c29-23-9-6-21(7-10-23)16-31-24-15-25(32(18-24)17-22-4-2-1-3-5-22)28(33)30-13-12-20-8-11-26-27(14-20)35-19-34-26/h1-11,14,24-25,31H,12-13,15-19H2,(H,30,33)/t24-,25+/m1/s1
• InChIKey: GESZGZBCWFIJHY-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(4-chlorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(4-chlorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(4-chlorobenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.36506
• LogD (pH = 7.4): 2.8405366
• Log P: 4.5699997
• Molar Refractivity: 136.9924 cm^3
• Polarizability: 53.941425 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.11
• LOG S: -4.47
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9