4-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl}methyl)-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 498497
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: S1(=O)(=O)N(Cc2nc3c(c(n2)N)c2c(s3)CCCC2)CCOC1
• Canonical SMILES: Nc1nc(nc2c1c1CCCCc1s2)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H18N4O3S2/c15-13-12-9-3-1-2-4-10(9)22-14(12)17-11(16-13)7-18-5-6-21-8-23(18,19)20/h1-8H2,(H2,15,16,17)
• InChIKey: KSYNSXNANKLZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-5-yl}methyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-5-yl}methyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 2-[(3,3-dioxido-1,3,4-oxathiazinan-4-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.042503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0090334
• LogD (pH = 7.4): 2.0102184
• Log P: 2.0102336
• 摩尔折射率: 88.817 cm^3
• 极化性: 34.409588 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.01
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 2