(3S,4S)-3-hydroxy-4-[methyl(quinolin-4-ylmethyl)amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 314694
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@@H]([C@H](C1)O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1ccnc2c1cccc2)C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-16-7-3-5-9-19(16)25-23(29)27-14-21(22(28)15-27)26(2)13-17-11-12-24-20-10-6-4-8-18(17)20/h3-12,21-22,28H,13-15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
• InChIKey: PIMGTJQWNJRHEX-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[methyl(quinolin-4-ylmethyl)amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[methyl(quinolin-4-ylmethyl)amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N-(2-methylphenyl)-4-[methyl(4-quinolinylmethyl)amino]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.480592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27722356
• LogD (pH = 7.4): 2.0502183
• Log P: 2.9968636
• 摩尔折射率: 114.649 cm^3
• 极化性: 44.95805 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.62
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4