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

• ChemBase编号: 598725
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-21-10-22-18(9-20(21)25)14-24-13-17-7-8-19(24)15-23(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17,19H,7-8,11-15H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: PHCSVNMTFVRSND-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.474276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33367825
• LogD (pH = 7.4): 1.5034863
• Log P: 2.4588842
• 摩尔折射率: 102.8498 cm^3
• 极化性: 40.317127 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: 0.19
• LOG S: -0.93
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5