5-bromo-7'-methoxy-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 210675
• 分子式: C19H16BrN3O2
• 平均质量: 398.25324
• 单一同位素质量: 397.04258877
• SMILES: C12(c3[nH]c4c(c3CCN2)ccc(c4)OC)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCNC21C(=O)Nc1c2cc(Br)cc1
• InChI: InChI=1S/C19H16BrN3O2/c1-25-11-3-4-12-13-6-7-21-19(17(13)22-16(12)9-11)14-8-10(20)2-5-15(14)23-18(19)24/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,24)
• InChIKey: QMHZDTMWKBEVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-7'-methoxy-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 5-bromo-7'-methoxy-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164266585
• PubChem CID: 4836922

理论计算性质

• Acid pKa: 12.256576
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9970819
• LogD (pH = 7.4): 2.9652019
• Log P: 3.0140347
• 摩尔折射率: 100.4931 cm^3
• 极化性: 38.87517 Å^3
• 极化表面积: 66.15 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