(1r,4r)-4-{[(8-fluoroquinolin-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 447324
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: n1c2c(F)cccc2ccc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN2O3/c19-14-3-1-2-12-8-9-15(21-16(12)14)17(22)20-10-11-4-6-13(7-5-11)18(23)24/h1-3,8-9,11,13H,4-7,10H2,(H,20,22)(H,23,24)/t11-,13-
• InChIKey: JIKUUNGBNYDORZ-AULYBMBSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(8-fluoroquinolin-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(8-fluoroquinolin-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({[(8-fluoro-2-quinolinyl)carbonyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9682202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5307798
• LogD (pH = 7.4): -0.106217176
• Log P: 3.070797
• 摩尔折射率: 85.7837 cm^3
• 极化性: 33.97652 Å^3
• 极化表面积: 79.29 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: 2
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4