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

• ChemBase编号: 216770
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-3-8-20(27)26-14-13-16-15-9-4-6-11-18(15)24-21(16)23(26)17-10-5-7-12-19(17)25(2)22(23)28/h4-7,9-12,24H,3,8,13-14H2,1-2H3
• InChIKey: KBPZJBRTXRXSNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272680
• PubChem CID: 16406977

理论计算性质

• Acid pKa: 14.886039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.022066
• LogD (pH = 7.4): 3.022066
• Log P: 3.0220664
• 摩尔折射率: 108.3168 cm^3
• 极化性: 42.646137 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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