(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 345380
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-6-19(18(23)24)11-15(17(22)20-12(2)3)16(21(19)4)13-7-9-14(25-5)10-8-13/h7-10,12,15-16H,6,11H2,1-5H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1
• InChIKey: AMSOBFNWLNEXPN-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-4-(isopropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-[(isopropylamino)carbonyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4635991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.294118
• LogD (pH = 7.4): -0.2949702
• Log P: -0.29411975
• 摩尔折射率: 95.3145 cm^3
• 极化性: 37.468662 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: 2.09
• LOG S: -5.6
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6