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

• ChemBase编号: 216158
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c1-3-19(26)25-13-12-15-14-8-4-6-10-17(14)23-20(15)22(25)16-9-5-7-11-18(16)24(2)21(22)27/h4-11,23H,3,12-13H2,1-2H3
• InChIKey: ZKUIJVSVLREFHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272068
• PubChem CID: 16406602

理论计算性质

• Acid pKa: 14.886039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5774975
• LogD (pH = 7.4): 2.5774975
• Log P: 2.5774975
• 摩尔折射率: 103.7158 cm^3
• 极化性: 40.801342 Å^3
• 极化表面积: 56.41 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