1,3,3-trimethyl-6-{5H-pyrimido[5,4-b]indol-4-yl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 199291
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)cccc2
• Canonical SMILES: CC1(C)CC2CC(C1)(C)CN2c1ncnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4/c1-19(2)8-13-9-20(3,10-19)11-24(13)18-17-16(21-12-22-18)14-6-4-5-7-15(14)23-17/h4-7,12-13,23H,8-11H2,1-3H3
• InChIKey: QIOBAEDFAIGJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,3-trimethyl-6-{5H-pyrimido[5,4-b]indol-4-yl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 1,3,3-trimethyl-6-{5H-pyrimido[5,4-b]indol-4-yl}-6-azabicyclo[3.2.1]octane

登记号

• PubChem SID: 164255201
• PubChem CID: 3445896

理论计算性质

• Acid pKa: 12.314613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4657235
• LogD (pH = 7.4): 4.466916
• Log P: 4.466936
• 摩尔折射率: 97.0816 cm^3
• 极化性: 39.454273 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds