2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazine-1,1-dione

• ChemBase编号: 748458
• 分子式: C14H13N3O3S2
• 平均质量: 335.40132
• 单一同位素质量: 335.03983329
• SMILES: S1(=O)(=O)c2c(C(N3C(=O)c4c(C3)nccc4)CN1C)scc2
• Canonical SMILES: O=C1N(Cc2c1cccn2)C1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H13N3O3S2/c1-16-8-11(13-12(4-6-21-13)22(16,19)20)17-7-10-9(14(17)18)3-2-5-15-10/h2-6,11H,7-8H2,1H3
• InChIKey: FAYZNXUIZQRJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazine-1,1-dione
• IUPAC传统名: 2-methyl-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazine-1,1-dione
• 别名: 6-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.947911
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46466306
• LogD (pH = 7.4): 0.46523708
• Log P: 0.46524453
• 摩尔折射率: 81.9603 cm^3
• 极化性: 31.82995 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.1
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1