(2S,4S)-4-amino-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 391587
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C17H16FN3O3/c18-12-3-1-2-10(6-12)14-5-4-11(8-20-14)16(22)21-9-13(19)7-15(21)17(23)24/h1-6,8,13,15H,7,9,19H2,(H,23,24)/t13-,15-/m0/s1
• InChIKey: HLGJBQTWUZUUQE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-L-proline

理论计算性质

JChem

• Acid pKa: 2.5510857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1954825
• LogD (pH = 7.4): -1.1963736
• Log P: -1.1932837
• 摩尔折射率: 84.0998 cm^3
• 极化性: 33.409687 Å^3
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.63
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 3