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

• ChemBase编号: 215558
• 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)ccc(c4)C)CCN1C(=O)C(CC)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cc(cc1)C)CC
• InChI: InChI=1S/C25H27N3O2/c1-4-16(5-2)23(29)28-13-12-17-18-14-15(3)10-11-20(18)26-22(17)25(28)19-8-6-7-9-21(19)27-24(25)30/h6-11,14,16,26H,4-5,12-13H2,1-3H3,(H,27,30)
• InChIKey: JPCIDDGBAXZVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(2-ethylbutanoyl)-6'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 2'-(2-ethylbutanoyl)-6'-methyl-4',9'-dihydro-1H,3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164271468
• PubChem CID: 16406134

理论计算性质

• Acid pKa: 12.272747
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.658976
• LogD (pH = 7.4): 4.658971
• Log P: 4.6589766
• 摩尔折射率: 119.4176 cm^3
• 极化性: 46.256695 Å^3
• 极化表面积: 65.2 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