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

• ChemBase编号: 643071
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CCCC)C)(C(=O)O)CC)C
• Canonical SMILES: CCCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C21H32N2O4/c1-6-8-13-22(3)19(24)17-14-21(7-2,20(25)26)23(4)18(17)15-9-11-16(27-5)12-10-15/h9-12,17-18H,6-8,13-14H2,1-5H3,(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: CQBWEXWOANDJGN-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4286507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4800055
• LogD (pH = 7.4): 0.4793478
• Log P: 0.4800075
• 摩尔折射率: 104.9174 cm^3
• 极化性: 41.145634 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.66
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8