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

• ChemBase编号: 840054
• 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)NCc1c(c(c(cc1)OC)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H34ClN3O3/c1-17-18(2)24(32-4)9-8-20(17)14-28-22-13-23(25(30)27-10-11-31-3)29(16-22)15-19-6-5-7-21(26)12-19/h5-9,12,22-23,28H,10-11,13-16H2,1-4H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: RUXLVVQYJOEWOG-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6098895
• LogD (pH = 7.4): 1.8918804
• Log P: 3.755828
• 摩尔折射率: 129.447 cm^3
• 极化性: 50.46647 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: 4.56
• LOG S: -3.63
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8