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

• ChemBase编号: 215823
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c1-13(25)24-12-11-15-14-7-3-5-9-17(14)22-19(15)21(24)16-8-4-6-10-18(16)23(2)20(21)26/h3-10,22H,11-12H2,1-2H3
• InChIKey: QTVPMJUKTMPIAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271733
• PubChem CID: 16406365

理论计算性质

• Acid pKa: 14.886043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8769617
• LogD (pH = 7.4): 1.8769617
• Log P: 1.8769617
• 摩尔折射率: 99.0889 cm^3
• 极化性: 38.956738 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 0
• 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