6'-methoxy-1-(2-methylpropyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 216946
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cccc2)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC3(c1[nH]2)c1ccccc1N(C3=O)CC(C)C
• InChI: InChI=1S/C23H25N3O2/c1-14(2)13-26-20-7-5-4-6-18(20)23(22(26)27)21-16(10-11-24-23)17-12-15(28-3)8-9-19(17)25-21/h4-9,12,14,24-25H,10-11,13H2,1-3H3
• InChIKey: LKULLQWAHRHBNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272856
• PubChem CID: 16407105

理论计算性质

• Acid pKa: 16.280285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1809242
• LogD (pH = 7.4): 3.2831788
• Log P: 3.3536513
• 摩尔折射率: 109.7304 cm^3
• 极化性: 43.574528 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3
• 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