(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 464449
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)N(CC)C)(C(=O)O)C)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-5-18(3)15(20)13-11-17(2,16(21)22)19(4)14(13)12-9-7-6-8-10-12/h6-10,13-14H,5,11H2,1-4H3,(H,21,22)/t13-,14-,17-/m0/s1
• InChIKey: BKXXLVHPHSQTIT-ZQIUZPCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.761324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85182077
• LogD (pH = 7.4): -0.8523187
• Log P: -0.85179126
• 摩尔折射率: 84.8052 cm^3
• 极化性: 33.102024 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.59
• LOG S: -4.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4