2-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 604086
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c12c(c(cc(n1)CN1C[C@@H]3[C@@H]([C@H](C1)CC3)O)O)c(ccc2C)C
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H24N2O2/c1-11-3-4-12(2)18-17(11)16(22)7-15(20-18)10-21-8-13-5-6-14(9-21)19(13)23/h3-4,7,13-14,19,23H,5-6,8-10H2,1-2H3,(H,20,22)/t13-,14+,19+
• InChIKey: UDBABESHJJCADV-BDQBCWGISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.367572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75963074
• LogD (pH = 7.4): 2.3644378
• Log P: 2.6900275
• 摩尔折射率: 90.818 cm^3
• 极化性: 36.510822 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.59
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2