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

• ChemBase编号: 509251
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(=O)O)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H24N2O6/c1-4-18(17(24)25)9-13(16(23)19-10-14(21)22)15(20(18)2)11-5-7-12(26-3)8-6-11/h5-8,13,15H,4,9-10H2,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: SYCMTYWXDQHRFN-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1565782
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2584345
• LogD (pH = 7.4): -4.836477
• Log P: -1.6429332
• 摩尔折射率: 92.2317 cm^3
• 极化性: 36.223366 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: 0.84
• LOG S: -4.64
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7