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

• ChemBase编号: 217221
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)CCC
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)CCC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4O2/c1-3-14-27-20-12-8-6-10-18(20)24(22(27)29)21-17(13-15-28(24)23(30)25-4-2)16-9-5-7-11-19(16)26-21/h5-12,26H,3-4,13-15H2,1-2H3,(H,25,30)
• InChIKey: SBGOEDUILISTQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273131
• PubChem CID: 16407319

理论计算性质

• Acid pKa: 14.727758
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0032306
• LogD (pH = 7.4): 3.0032306
• Log P: 3.0032306
• 摩尔折射率: 116.6835 cm^3
• 极化性: 45.616703 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