(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 833079
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1CC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-4-19(18(23)24)11-15(17(22)20-13-7-8-13)16(21(19)2)12-5-9-14(25-3)10-6-12/h5-6,9-10,13,15-16H,4,7-8,11H2,1-3H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1
• InChIKey: UERNXJRBIISQJU-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-[(cyclopropylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3718642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6019788
• LogD (pH = 7.4): -0.60283726
• Log P: -0.60198486
• 摩尔折射率: 93.3583 cm^3
• 极化性: 36.746536 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.14
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6