2'-acetyl-N-ethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide

• ChemBase编号: 218658
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cccc2)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H22N4O3/c1-3-24-22(30)27-19-11-7-5-9-17(19)23(21(27)29)20-16(12-13-26(23)14(2)28)15-8-4-6-10-18(15)25-20/h4-11,25H,3,12-13H2,1-2H3,(H,24,30)
• InChIKey: CINSMJVZGUPNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-acetyl-N-ethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide
• IUPAC传统名: 2'-acetyl-N-ethyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide

登记号

• PubChem SID: 164274568
• PubChem CID: 16408611

理论计算性质

• Acid pKa: 14.7770605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8888324
• LogD (pH = 7.4): 1.8888324
• Log P: 1.8888324
• 摩尔折射率: 112.0801 cm^3
• 极化性: 43.831017 Å^3
• 极化表面积: 85.51 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