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

• ChemBase编号: 571310
• 分子式: C33H34ClN3O4
• 平均质量: 572.09376
• 单一同位素质量: 571.22378426
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H34ClN3O4/c1-39-30-12-10-24(27-7-2-3-8-28(27)30)18-36-26-17-29(37(20-26)19-23-5-4-6-25(34)15-23)33(38)35-14-13-22-9-11-31-32(16-22)41-21-40-31/h2-12,15-16,26,29,36H,13-14,17-21H2,1H3,(H,35,38)/t26-,29+/m1/s1
• InChIKey: OVDSDONBEACVRO-UHSQPCAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2069585
• LogD (pH = 7.4): 3.3199692
• Log P: 5.401805
• 摩尔折射率: 159.9058 cm^3
• 极化性: 63.971394 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 6.2
• LOG S: -5.45
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9