N-ethyl-6'-methoxy-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

• ChemBase编号: 216336
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C23H24N4O3/c1-4-24-22(29)27-12-11-15-16-13-14(30-3)9-10-18(16)25-20(15)23(27)17-7-5-6-8-19(17)26(2)21(23)28/h5-10,13,25H,4,11-12H2,1-3H3,(H,24,29)
• InChIKey: LLCWKWTZRHBEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6'-methoxy-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC传统名: N-ethyl-6'-methoxy-1-methyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

登记号

• PubChem SID: 164272246
• PubChem CID: 16406718

理论计算性质

• Acid pKa: 14.730085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.966229
• LogD (pH = 7.4): 1.966229
• Log P: 1.966229
• 摩尔折射率: 113.8741 cm^3
• 极化性: 44.440044 Å^3
• 极化表面积: 77.67 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