3-(2-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 480930
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c([nH]c3c1cccc3C)CCN(C(=O)CC1NC(=O)c3c1cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-13-5-4-8-15-17-12-25(10-9-18(17)23-21(13)15)20(26)11-19-14-6-2-3-7-16(14)22(27)24-19/h2-8,19,23H,9-12H2,1H3,(H,24,27)
• InChIKey: JVSIHFPCUSHZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-[2-(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.232516
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2818067
• LogD (pH = 7.4): 2.2818067
• Log P: 2.2818067
• 摩尔折射率: 104.6953 cm^3
• 极化性: 40.517902 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.88
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2