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

• ChemBase编号: 689311
• 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)NC(C)C)C[C@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1c(CN[C@H]2CN([C@@H](C2)C(=O)NC(C)C)Cc2cccc(c2)Cl)ccc(c1C)OC
• InChI: InChI=1S/C25H34ClN3O3/c1-16(2)28-25(30)22-12-21(15-29(22)14-18-7-6-8-20(26)11-18)27-13-19-9-10-23(31-4)17(3)24(19)32-5/h6-11,16,21-22,27H,12-15H2,1-5H3,(H,28,30)/t21-,22+/m1/s1
• InChIKey: WVKRUIMKUGXAMI-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.9050937
• 摩尔折射率: 128.9929 cm^3
• 极化性: 50.527977 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
• Acid pKa: 14.529974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99191886
• LogD (pH = 7.4): 2.636286

Provided by Chembridge

• Log P: 4.79
• LOG S: -3.88
• 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