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

• ChemBase编号: 216804
• 分子式: C23H24BrN3O2
• 平均质量: 454.35956
• 单一同位素质量: 453.10518902
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cc(cc2)Br)CCCC
• Canonical SMILES: CCCCN1c2ccc(cc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)OC)Br
• InChI: InChI=1S/C23H24BrN3O2/c1-3-4-11-27-20-8-5-14(24)12-18(20)23(22(27)28)21-16(9-10-25-23)17-13-15(29-2)6-7-19(17)26-21/h5-8,12-13,25-26H,3-4,9-11H2,1-2H3
• InChIKey: RBDFSXOEUNLFJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272714
• PubChem CID: 16407002

理论计算性质

• Acid pKa: 16.280272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1478598
• LogD (pH = 7.4): 4.148621
• Log P: 4.2019997
• 摩尔折射率: 117.4826 cm^3
• 极化性: 46.21438 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4
• 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