(3S,4R)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 673108
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O4/c1-2-21-7-6-13(9-17(21)23)18(24)22-10-15(16(11-22)19(25)26)12-4-3-5-14(20)8-12/h3-9,15-16H,2,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: RPRVHIMJUJJFBO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.06817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3454323
• LogD (pH = 7.4): -2.019947
• Log P: 1.0987375
• 摩尔折射率: 93.7153 cm^3
• 极化性: 35.002827 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4