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

• ChemBase编号: 458467
• 分子式: C17H21FN2O5
• 平均质量: 352.3574432
• 单一同位素质量: 352.14345
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCC(=O)O)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H21FN2O5/c1-3-17(16(24)25)8-12(15(23)19-9-13(21)22)14(20(17)2)10-4-6-11(18)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)/t12-,14-,17-/m0/s1
• InChIKey: KZYWYERFXXHANH-JDFRZJQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.3720438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0438795
• LogD (pH = 7.4): -4.5770845
• Log P: -1.3675992
• 摩尔折射率: 85.9849 cm^3
• 极化性: 33.4318 Å^3

Provided by Chembridge

• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: 0.98
• LOG S: -4.68