2-(4-methyl-1-oxo-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 225564
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c([nH]c3c2cccc3)CC1)CC(C)C
• Canonical SMILES: CC(CC(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H27N3O2/c1-16(2)13-23(28-14-17-7-3-4-8-18(17)24(28)29)25(30)27-12-11-22-20(15-27)19-9-5-6-10-21(19)26-22/h3-10,16,23,26H,11-15H2,1-2H3
• InChIKey: GUSPRKBVHWDTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(4-methyl-1-oxo-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-2-yl)-3H-isoindol-1-one

登记号

• PubChem SID: 164281474
• PubChem CID: 71753350

理论计算性质

• Acid pKa: 15.062433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.518156
• LogD (pH = 7.4): 3.518156
• Log P: 3.518156
• 摩尔折射率: 118.3487 cm^3
• 极化性: 46.130604 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 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