(2S,4S,5R)-4-[cyclopropyl(ethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 569723
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@@H]1(C(=O)N(C2CC2)CC)[C@@H](N([C@@](C1)(C(=O)O)CC)C)c1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C1CC1
• InChI: InChI=1S/C21H30N2O4/c1-5-21(20(25)26)13-17(19(24)23(6-2)15-9-10-15)18(22(21)3)14-7-11-16(27-4)12-8-14/h7-8,11-12,15,17-18H,5-6,9-10,13H2,1-4H3,(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: XMBRYGPWVLHKRN-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[cyclopropyl(ethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[cyclopropyl(ethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[cyclopropyl(ethyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4805223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021438897
• LogD (pH = 7.4): -0.022334337
• Log P: -0.021440942
• 摩尔折射率: 103.0036 cm^3
• 极化性: 40.421505 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7