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

• ChemBase编号: 509407
• 分子式: C18H23FN2O5
• 平均质量: 366.3840232
• 单一同位素质量: 366.15910007
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCCC(=O)O)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H23FN2O5/c1-3-18(17(25)26)10-13(16(24)20-9-8-14(22)23)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13,15H,3,8-10H2,1-2H3,(H,20,24)(H,22,23)(H,25,26)/t13-,15-,18-/m0/s1
• InChIKey: NQPNPWJUARWWQZ-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.394223
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5010529
• LogD (pH = 7.4): -4.1753783
• Log P: -1.0959361
• 摩尔折射率: 90.6843 cm^3
• 极化性: 35.254322 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: 1.15
• LOG S: -4.92
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7