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

• ChemBase编号: 215895
• 分子式: C21H19BrN4O2
• 平均质量: 439.30516
• 单一同位素质量: 438.06913787
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: CCNC(=O)N1CCc2c(C31C(=O)Nc1c3cc(Br)cc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19BrN4O2/c1-2-23-20(28)26-10-9-14-13-5-3-4-6-16(13)24-18(14)21(26)15-11-12(22)7-8-17(15)25-19(21)27/h3-8,11,24H,2,9-10H2,1H3,(H,23,28)(H,25,27)
• InChIKey: JBKCNXCQENYSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-ethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC传统名: 5-bromo-N-ethyl-2-oxo-4',9'-dihydro-1H,3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

登记号

• PubChem SID: 164271805
• PubChem CID: 16406414

理论计算性质

• Acid pKa: 12.227838
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0285866
• LogD (pH = 7.4): 3.0285807
• Log P: 3.0285869
• 摩尔折射率: 111.9178 cm^3
• 极化性: 42.795616 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