N-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 221116
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1C3CC(C1)(CC(C3)(C)C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C25H34N4O2/c1-24(2)12-17-13-25(3,15-24)16-29(17)22(30)8-10-26-23(31)28-11-9-19-18-6-4-5-7-20(18)27-21(19)14-28/h4-7,17,27H,8-16H2,1-3H3,(H,26,31)
• InChIKey: BNOZGOLFRCMOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164277026
• PubChem CID: 42648731

理论计算性质

• Acid pKa: 15.139311
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.656932
• LogD (pH = 7.4): 2.6569335
• Log P: 2.6569335
• 摩尔折射率: 121.6935 cm^3
• 极化性: 48.202305 Å^3
• 极化表面积: 68.44 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