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

• ChemBase编号: 186716
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1[nH]2)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C21H26N4/c1-13-5-6-16-15(7-13)17-18(24-16)19(23-12-22-17)25-11-21(4)9-14(25)8-20(2,3)10-21/h5-7,12,14,24H,8-11H2,1-4H3
• InChIKey: AQZQOIMXUHPLBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242626
• PubChem CID: 3716905

理论计算性质

• Acid pKa: 12.466445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9785733
• LogD (pH = 7.4): 4.9803314
• Log P: 4.980357
• 摩尔折射率: 102.1228 cm^3
• 极化性: 41.217876 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