1-N,2'-N-diethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1,2'-dicarboxamide

• ChemBase编号: 218509
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)NCC
• InChI: InChI=1S/C24H25N5O3/c1-3-25-22(31)28-14-13-16-15-9-5-7-11-18(15)27-20(16)24(28)17-10-6-8-12-19(17)29(21(24)30)23(32)26-4-2/h5-12,27H,3-4,13-14H2,1-2H3,(H,25,31)(H,26,32)
• InChIKey: IKDHSKPNOKCAGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274419
• PubChem CID: 16408469

理论计算性质

• Acid pKa: 14.597561
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.135771
• LogD (pH = 7.4): 2.135771
• Log P: 2.135771
• 摩尔折射率: 120.4021 cm^3
• 极化性: 46.809326 Å^3
• 极化表面积: 97.54 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