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

• ChemBase编号: 562958
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(C(=O)O)(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(=O)O)(C)C)C(=O)O
• InChI: InChI=1S/C20H28N2O6/c1-6-20(18(26)27)11-14(16(23)21-19(2,3)17(24)25)15(22(20)4)12-7-9-13(28-5)10-8-12/h7-10,14-15H,6,11H2,1-5H3,(H,21,23)(H,24,25)(H,26,27)/t14-,15-,20-/m0/s1
• InChIKey: IWHVOGIABAXSKX-AVYPCKFXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2729632
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2528434
• LogD (pH = 7.4): -3.8331637
• Log P: -0.6524779
• 摩尔折射率: 101.4389 cm^3
• 极化性: 39.882835 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.54
• LOG S: -5.45
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7