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

• ChemBase编号: 733437
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1([C@@H]2CN(CC[C@H]1CC2)C)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-20-9-8-14-6-7-15(12-20)21(14)11-13-10-18(22)16-4-2-3-5-17(16)19-13/h2-5,10,14-15H,6-9,11-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: ZTAULMRKPZNPOT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.246578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6130267
• LogD (pH = 7.4): 0.11648876
• Log P: 1.8388854
• 摩尔折射率: 87.7776 cm^3
• 极化性: 35.76217 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: 2.32
• LOG S: -2.34
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2