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

• ChemBase编号: 638694
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCCCO)(C(=O)O)CC)C
• Canonical SMILES: OCCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)F)C)(CC)C(=O)O
• InChI: InChI=1S/C18H25FN2O4/c1-3-18(17(24)25)11-14(16(23)20-9-4-10-22)15(21(18)2)12-5-7-13(19)8-6-12/h5-8,14-15,22H,3-4,9-11H2,1-2H3,(H,20,23)(H,24,25)/t14-,15-,18-/m0/s1
• InChIKey: QQFPXEDCVVVXCL-MPGHIAIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5431648
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3969736
• LogD (pH = 7.4): -1.398574
• Log P: -1.3969917
• 摩尔折射率: 91.058 cm^3
• 极化性: 35.293232 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -4.75
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7