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

• ChemBase编号: 216733
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C12(C(=O)N(c3c1cccc3)C(=O)NCC)c1[nH]c3c(c1CCN2)cccc3
• Canonical SMILES: CCNC(=O)N1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-2-22-20(27)25-17-10-6-4-8-15(17)21(19(25)26)18-14(11-12-23-21)13-7-3-5-9-16(13)24-18/h3-10,23-24H,2,11-12H2,1H3,(H,22,27)
• InChIKey: SJNLKLOXOKHFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: N-ethyl-2-oxo-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide

登记号

• PubChem SID: 164272643
• PubChem CID: 16406955

理论计算性质

• Acid pKa: 15.329203
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1751714
• LogD (pH = 7.4): 2.2188559
• Log P: 2.2788901
• 摩尔折射率: 102.5142 cm^3
• 极化性: 40.397263 Å^3
• 极化表面积: 77.23 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