3-[(4-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}-1H-1,2,3-triazol-1-yl)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 532382
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(c2nnn(c2)CC2CS(=O)(=O)CC2)c2c3n(c(=O)c1)CCCc3ccc2
• Canonical SMILES: O=c1cc(c2nnn(c2)CC2CCS(=O)(=O)C2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C19H20N4O3S/c24-18-9-16(15-5-1-3-14-4-2-7-23(18)19(14)15)17-11-22(21-20-17)10-13-6-8-27(25,26)12-13/h1,3,5,9,11,13H,2,4,6-8,10,12H2
• InChIKey: OBAWIVCXVUGLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}-1H-1,2,3-triazol-1-yl)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(4-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}-1,2,3-triazol-1-yl)methyl]-1λ^6-thiolane-1,1-dione
• 别名: 7-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-1,2,3-triazol-4-yl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7093299
• LogD (pH = 7.4): 0.70933086
• Log P: 0.70933086
• 摩尔折射率: 122.695 cm^3
• 极化性: 39.15466 Å^3
• 极化表面积: 85.16 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.66
• 极化表面积: 86.85 Å^2
• 可自由旋转的化学键: 3