(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 748501
• 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)NCC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H32ClN3O3/c1-5-26-24(29)21-12-19(15-28(21)14-18-8-6-7-9-20(18)25)27-13-17-10-11-22(30-3)16(2)23(17)31-4/h6-11,19,21,27H,5,12-15H2,1-4H3,(H,26,29)/t19-,21-/m0/s1
• InChIKey: WJNWRAHIGPBILH-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-[(2,4-dimethoxy-3-methylbenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 4.49
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.5852785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5797011
• LogD (pH = 7.4): 2.2202299
• Log P: 3.4885187
• 摩尔折射率: 124.5741 cm^3
• 极化性: 48.691063 Å^3
• 极化表面积: 62.83 Å^2