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

• ChemBase编号: 216323
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC(C)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CC(CC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O2/c1-15(2)14-21(28)27-13-12-17-16-8-4-6-10-19(16)25-22(17)24(27)18-9-5-7-11-20(18)26(3)23(24)29/h4-11,15,25H,12-14H2,1-3H3
• InChIKey: QKBMDXRZMUJTGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272233
• PubChem CID: 16406710

理论计算性质

• Acid pKa: 14.886039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3090851
• LogD (pH = 7.4): 3.3090854
• Log P: 3.3090854
• 摩尔折射率: 112.8654 cm^3
• 极化性: 44.49111 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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