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

• ChemBase编号: 216350
• 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)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c1-2-18(25)24-12-11-14-13-7-3-5-9-16(13)22-19(14)21(24)15-8-4-6-10-17(15)23-20(21)26/h3-10,22H,2,11-12H2,1H3,(H,23,26)
• InChIKey: RTOXGESUFVUCDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272260
• PubChem CID: 16406726

理论计算性质

• Acid pKa: 12.272273
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7134314
• LogD (pH = 7.4): 2.7134259
• Log P: 2.7134316
• 摩尔折射率: 100.5999 cm^3
• 极化性: 38.957523 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1
• 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