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

• ChemBase编号: 218354
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC)C(=O)N(c1c2cccc1)CC(C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N3O2/c1-4-22(29)28-14-13-18-17-9-5-7-11-20(17)26-23(18)25(28)19-10-6-8-12-21(19)27(24(25)30)15-16(2)3/h5-12,16,26H,4,13-15H2,1-3H3
• InChIKey: OCTSQLNDNKSCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-2'-propanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 1-(2-methylpropyl)-2'-propanoyl-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164274264
• PubChem CID: 16408323

理论计算性质

• Acid pKa: 14.886035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8218007
• LogD (pH = 7.4): 3.8218007
• Log P: 3.8218007
• 摩尔折射率: 117.46 cm^3
• 极化性: 46.336063 Å^3
• 极化表面积: 56.41 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