3-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 379809
• 分子式: C22H20N4O3S
• 平均质量: 420.4842
• 单一同位素质量: 420.12561152
• SMILES: c12C(N(C(=O)CN3C(=O)SCC3=O)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1C(=O)SCC1=O
• InChI: InChI=1S/C22H20N4O3S/c1-13-5-4-8-17(23-13)21-20-15(14-6-2-3-7-16(14)24-20)9-10-25(21)18(27)11-26-19(28)12-30-22(26)29/h2-8,21,24H,9-12H2,1H3
• InChIKey: FGKRIAVQVQJSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(6-methylpyridin-2-yl)-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-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[1-(6-methyl-2-pyridinyl)-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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7508619
• LogD (pH = 7.4): 1.778662
• Log P: 1.7790284
• 摩尔折射率: 113.293 cm^3
• 极化性: 44.8551 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.086383

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -5.71
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3