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

• ChemBase编号: 556068
• 分子式: C25H34ClN3O2
• 平均质量: 444.00936
• 单一同位素质量: 443.23395502
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C25H34ClN3O2/c1-16(2)28-25(30)23-12-21(15-29(23)14-20-8-6-7-9-22(20)26)27-13-19-10-11-24(31-5)18(4)17(19)3/h6-11,16,21,23,27H,12-15H2,1-5H3,(H,28,30)/t21-,23+/m1/s1
• InChIKey: YHEHPXTXPRCTCF-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-isopropyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chlorobenzyl)-N-isopropyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.820271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4223686
• LogD (pH = 7.4): 2.7119083
• Log P: 4.576186
• 摩尔折射率: 127.5709 cm^3
• 极化性: 49.779114 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.1
• LOG S: -4.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6