1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase编号: 189322
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C23H31N3O/c1-22(2)10-16-11-23(3,14-22)15-26(16)13-21(27)25-9-8-20-18(12-25)17-6-4-5-7-19(17)24-20/h4-7,16,24H,8-15H2,1-3H3
• InChIKey: PEVHSLDAYIFANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC传统名: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone

登记号

• PubChem SID: 164245232
• PubChem CID: 3753571

理论计算性质

• Acid pKa: 15.514244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15351477
• LogD (pH = 7.4): 1.4132589
• Log P: 3.0741944
• 摩尔折射率: 109.2599 cm^3
• 极化性: 43.741745 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 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