(3S,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 448609
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C18H15FN4O3/c19-13-3-1-2-10-4-5-14(22-15(10)13)17(24)23-8-11(12(9-23)18(25)26)16-20-6-7-21-16/h1-7,11-12H,8-9H2,(H,20,21)(H,25,26)/t11-,12-/m1/s1
• InChIKey: RLKHURRWZRDJND-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(8-fluoro-2-quinolinyl)carbonyl]-4-(1H-imidazol-2-yl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8284159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.876587E-4
• LogD (pH = 7.4): -0.9295791
• Log P: 0.04084176
• 摩尔折射率: 89.2181 cm^3
• 极化性: 34.899033 Å^3
• 极化表面积: 99.18 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: -0.03
• LOG S: -3.07
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3