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

• ChemBase编号: 488056
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1CCCC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-4-21(20(25)26)13-17(19(24)22-15-7-5-6-8-15)18(23(21)2)14-9-11-16(27-3)12-10-14/h9-12,15,17-18H,4-8,13H2,1-3H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: HVVGWFOINWPABO-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4696527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28720286
• LogD (pH = 7.4): 0.2863511
• Log P: 0.28720146
• 摩尔折射率: 102.5603 cm^3
• 极化性: 40.421505 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: 2.7
• LOG S: -6.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6