(2S,4S,5R)-5-(2-fluorophenyl)-4-[(3-hydroxypropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 530878
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCCO)c1c(F)cccc1)C
• Canonical SMILES: OCCCNC(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O
• InChI: InChI=1S/C16H21FN2O4/c1-19-13(16(22)23)9-11(15(21)18-7-4-8-20)14(19)10-5-2-3-6-12(10)17/h2-3,5-6,11,13-14,20H,4,7-9H2,1H3,(H,18,21)(H,22,23)/t11-,13-,14-/m0/s1
• InChIKey: PUOVVHKXQITYKE-UBHSHLNASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-4-[(3-hydroxypropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-4-[(3-hydroxypropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-{[(3-hydroxypropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4441727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3502586
• LogD (pH = 7.4): -2.359376
• Log P: -2.3502464
• 摩尔折射率: 81.8207 cm^3
• 极化性: 31.637995 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.0
• LOG S: -4.95
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6