(1R,5S,8R)-3-[(6-fluoroquinolin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 830216
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H19FN2O/c18-14-4-6-16-11(7-14)3-5-15(19-16)10-20-8-12-1-2-13(9-20)17(12)21/h3-7,12-13,17,21H,1-2,8-10H2/t12-,13+,17+
• InChIKey: FETARAXTZWSIPK-LAQFHYBYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(6-fluoroquinolin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-[(6-fluoroquinolin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-[(6-fluoroquinolin-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28987378
• LogD (pH = 7.4): 1.4650111
• Log P: 2.1094518
• 摩尔折射率: 78.9711 cm^3
• 极化性: 32.008743 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.36
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2