1,3,5-trimethyl-7-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase编号: 460952
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C12(C(C(CN(c3nc(nc(c3)C3CNCCC3)C)C1)(CN(C2)C)C)O)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2O)C)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C20H33N5O/c1-14-22-16(15-6-5-7-21-9-15)8-17(23-14)25-12-19(2)10-24(4)11-20(3,13-25)18(19)26/h8,15,18,21,26H,5-7,9-13H2,1-4H3
• InChIKey: DDSMAKDNDNFUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-7-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: 1,3,5-trimethyl-7-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-3,7-diazabicyclo[3.3.1]nonan-9-ol
• 别名: 1,3,5-trimethyl-7-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

理论计算性质

JChem

• Acid pKa: 14.168581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3249917
• LogD (pH = 7.4): -1.396533
• Log P: 1.8103006
• 摩尔折射率: 105.2157 cm^3
• 极化性: 40.468685 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.47
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2