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

• ChemBase编号: 215102
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)Nc2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)c1CCNC3(c1[nH]2)C(=O)Nc1c3cccc1
• InChI: InChI=1S/C19H17N3O/c1-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)
• InChIKey: LQUFCEDIAFHNSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271012
• PubChem CID: 3161230

理论计算性质

• Acid pKa: 12.29685
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7721751
• LogD (pH = 7.4): 2.8503644
• Log P: 2.9163747
• 摩尔折射率: 91.4483 cm^3
• 极化性: 35.467415 Å^3
• 极化表面积: 56.92 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