3-(2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 322302
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: O=C1CSC(=O)N1CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N3O3S/c26-18(12-25-19(27)13-29-22(25)28)24-11-10-16-15-8-4-5-9-17(15)23-20(16)21(24)14-6-2-1-3-7-14/h4-5,8-9,14,21,23H,1-3,6-7,10-13H2
• InChIKey: GJTQHSGHRNVOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-(2-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.215363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0214796
• LogD (pH = 7.4): 3.0214796
• Log P: 3.0214796
• 摩尔折射率: 112.4379 cm^3
• 极化性: 44.717648 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.58
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3