6'-methoxy-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: 220202
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CC(C)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C3(c1[nH]2)c1ccccc1N(C3=O)C)C(=O)CC(C)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)13-22(29)28-12-11-17-18-14-16(31-4)9-10-20(18)26-23(17)25(28)19-7-5-6-8-21(19)27(3)24(25)30/h5-10,14-15,26H,11-13H2,1-4H3
• InChIKey: LURAMNMOTAOZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-methoxy-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: 6'-methoxy-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: 164276112
• PubChem CID: 17020172

理论计算性质

• Acid pKa: 15.214849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.151414
• LogD (pH = 7.4): 3.1514142
• Log P: 3.1514142
• 摩尔折射率: 119.3286 cm^3
• 极化性: 46.993702 Å^3
• 极化表面积: 65.64 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