5-bromo-6'-chloro-1-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 217551
• 分子式: C19H15BrClN3O
• 平均质量: 416.6989
• 单一同位素质量: 415.0087018
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)Cl)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC3(c1[nH]2)c1cc(Br)ccc1N(C3=O)C
• InChI: InChI=1S/C19H15BrClN3O/c1-24-16-5-2-10(20)8-14(16)19(18(24)25)17-12(6-7-22-19)13-9-11(21)3-4-15(13)23-17/h2-5,8-9,22-23H,6-7H2,1H3
• InChIKey: BZHLYMGLKOUBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-6'-chloro-1-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 5-bromo-6'-chloro-1-methyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164273461
• PubChem CID: 16407554

理论计算性质

• Acid pKa: 15.890141
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6050215
• LogD (pH = 7.4): 3.5888581
• Log P: 3.6398168
• 摩尔折射率: 101.9506 cm^3
• 极化性: 40.07836 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 0
• 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