3-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 654061
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCS(=O)(=O)C1)(C)C
• InChI: InChI=1S/C13H19N3O3S/c1-13(2)5-9-10(12(17)14-7-13)16-11(15-9)8-3-4-20(18,19)6-8/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: OIUSMJINSTXKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-1λ^6-thiolane-1,1-dione
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.032037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5608011
• LogD (pH = 7.4): -0.56806093
• Log P: -0.55926645
• 摩尔折射率: 75.2186 cm^3
• 极化性: 29.356232 Å^3
• 极化表面积: 91.92 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: 2
• Log P: -0.99
• LOG S: -1.83
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 1