(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 417380
• 分子式: C25H34ClN3O3
• 平均质量: 460.00876
• 单一同位素质量: 459.22886964
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(c(cc1C)OC)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C25H34ClN3O3/c1-17-12-24(32-4)18(2)11-20(17)14-28-22-13-23(25(30)27-9-10-31-3)29(16-22)15-19-5-7-21(26)8-6-19/h5-8,11-12,22-23,28H,9-10,13-16H2,1-4H3,(H,27,30)/t22-,23-/m0/s1
• InChIKey: XQUKBJBNTISOBN-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.75972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61172026
• LogD (pH = 7.4): 1.8943292
• Log P: 3.755828
• 摩尔折射率: 129.447 cm^3
• 极化性: 50.465626 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -3.85
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8