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

• ChemBase编号: 847882
• 分子式: C31H36ClN3O4
• 平均质量: 550.08824
• 单一同位素质量: 549.23943433
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(c(cc1C)OC)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN[C@@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36ClN3O4/c1-20-12-29(37-3)21(2)11-24(20)16-34-26-15-27(35(18-26)17-23-5-4-6-25(32)13-23)31(36)33-10-9-22-7-8-28-30(14-22)39-19-38-28/h4-8,11-14,26-27,34H,9-10,15-19H2,1-3H3,(H,33,36)/t26-,27+/m1/s1
• InChIKey: WQMQFNGWKRBDRH-SXOMAYOGSA-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-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.637651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2892523
• LogD (pH = 7.4): 3.577429
• Log P: 5.4391713
• 摩尔折射率: 153.538 cm^3
• 极化性: 59.98917 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: 5.98
• LOG S: -5.42
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9