(2S,4R)-1-[(4-chlorophenyl)methyl]-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 771515
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(cc(c1)OC)OC)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(CN[C@@H]2C[C@H](N(C2)Cc2ccc(cc2)Cl)C(=O)NC(C)C)cc(c1)OC
• InChI: InChI=1S/C24H32ClN3O3/c1-16(2)27-24(29)23-11-20(15-28(23)14-17-5-7-19(25)8-6-17)26-13-18-9-21(30-3)12-22(10-18)31-4/h5-10,12,16,20,23,26H,11,13-15H2,1-4H3,(H,27,29)/t20-,23+/m1/s1
• InChIKey: QUNINVZODUAFNZ-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-chlorophenyl)methyl]-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-chlorophenyl)methyl]-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-chlorobenzyl)-4-[(3,5-dimethoxybenzyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.483567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33567396
• LogD (pH = 7.4): 1.8279912
• Log P: 3.3916724
• 摩尔折射率: 123.9517 cm^3
• 极化性: 48.761257 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.3
• LOG S: -3.41
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6