8-fluoro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}quinolin-4-ol

• ChemBase编号: 620900
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1([C@H]2CN(Cc3nc4c(c(c3)O)cccc4F)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H22FN3O/c1-21-13-5-6-14(21)11-22(8-7-13)10-12-9-17(23)15-3-2-4-16(19)18(15)20-12/h2-4,9,13-14H,5-8,10-11H2,1H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: UATXMKNVOBLYNV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.139125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9651174
• LogD (pH = 7.4): 0.33477825
• Log P: 1.9924357
• 摩尔折射率: 87.994 cm^3
• 极化性: 35.368076 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.42
• LOG S: -2.56
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2