6-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 192607
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-21(2)8-13-9-22(3,10-21)11-26(13)20-19-18(23-12-24-20)14-6-16(27-4)17(28-5)7-15(14)25-19/h6-7,12-13,25H,8-11H2,1-5H3
• InChIKey: HQGYCKJNSBGJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 6-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

登记号

• PubChem SID: 164248517
• PubChem CID: 3727916

理论计算性质

• Acid pKa: 12.327934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.132848
• LogD (pH = 7.4): 4.1513476
• Log P: 4.151593
• 摩尔折射率: 110.008 cm^3
• 极化性: 44.41506 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 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