2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinolin-4-ol

• ChemBase编号: 720726
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-25-9-8-23-12-15-6-7-17(23)14-22(11-15)13-16-10-20(24)18-4-2-3-5-19(18)21-16/h2-5,10,15,17H,6-9,11-14H2,1H3,(H,21,24)/t15-,17+/m0/s1
• InChIKey: GIYLPTSOQXELIU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinolin-4-ol
• 别名: 2-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 8.481768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.967988
• LogD (pH = 7.4): 0.6578528
• Log P: 1.6641588
• 摩尔折射率: 98.8957 cm^3
• 极化性: 40.113018 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.44
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5