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

• ChemBase编号: 542643
• 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)NCc1c(Cl)cccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1ccccc1Cl
• InChI: InChI=1S/C24H32ClN3O3/c1-16(2)27-24(29)21-12-19(26-13-17-8-5-6-10-20(17)25)15-28(21)14-18-9-7-11-22(30-3)23(18)31-4/h5-11,16,19,21,26H,12-15H2,1-4H3,(H,27,29)/t19-,21-/m0/s1
• InChIKey: PIHHDBXIYRDMKX-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55863404
• LogD (pH = 7.4): 2.2532444
• Log P: 3.3916724
• 摩尔折射率: 123.9517 cm^3
• 极化性: 48.76753 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: 3.95
• LOG S: -3.01
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6