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

• ChemBase编号: 450119
• 分子式: C21H18N4O3S
• 平均质量: 406.45762
• 单一同位素质量: 406.10996146
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CN1C(=O)SCC1=O
• Canonical SMILES: O=C1CSC(=O)N1CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18N4O3S/c26-17(11-25-18(27)12-29-21(25)28)24-10-8-14-13-5-1-2-6-15(13)23-19(14)20(24)16-7-3-4-9-22-16/h1-7,9,20,23H,8,10-12H2
• InChIKey: KSGJXNQIXPPSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.642177
• LogD (pH = 7.4): 1.6475887
• Log P: 1.6476582
• 摩尔折射率: 108.7015 cm^3
• 极化性: 43.09088 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -5.14
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3