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

• ChemBase编号: 625262
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(OC)(C)C)(C(=O)O)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C[C@@](N1C)(CC)C(=O)O)C(=O)NCC(OC)(C)C
• InChI: InChI=1S/C21H32N2O5/c1-7-21(19(25)26)12-16(18(24)22-13-20(2,3)28-6)17(23(21)4)14-8-10-15(27-5)11-9-14/h8-11,16-17H,7,12-13H2,1-6H3,(H,22,24)(H,25,26)/t16-,17-,21-/m0/s1
• InChIKey: BBXJTZYPBSPLSK-FIKGOQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41740796
• LogD (pH = 7.4): -0.4181254
• Log P: -0.41741142
• 摩尔折射率: 106.2476 cm^3
• 极化性: 41.854294 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 1.3387585

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -5.89
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8