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

• ChemBase编号: 403274
• 分子式: C31H36ClN3O3
• 平均质量: 534.08884
• 单一同位素质量: 533.24451971
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(cc1)C(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)C(C)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36ClN3O3/c1-21(2)25-9-6-23(7-10-25)17-34-27-16-28(35(19-27)18-24-4-3-5-26(32)14-24)31(36)33-13-12-22-8-11-29-30(15-22)38-20-37-29/h3-11,14-15,21,27-28,34H,12-13,16-20H2,1-2H3,(H,33,36)/t27-,28-/m0/s1
• InChIKey: NMSUAADAZUCNPL-NSOVKSMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(4-isopropylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-[(4-isopropylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.700964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.661575
• LogD (pH = 7.4): 3.9341998
• Log P: 5.8150086
• 摩尔折射率: 151.1832 cm^3
• 极化性: 59.389816 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.54
• LOG S: -5.74
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9