3-({3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 563937
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c12c(ncn(c1=O)CC1CS(=O)(=O)CC1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S2/c18-14-12-10-1-3-15-5-11(10)21-13(12)16-8-17(14)6-9-2-4-22(19,20)7-9/h8-9,15H,1-7H2
• InChIKey: QKNKCARLGAKDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 3-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.089586
• LogD (pH = 7.4): -1.363102
• Log P: -0.4768353
• 摩尔折射率: 86.3517 cm^3
• 极化性: 32.667885 Å^3
• 极化表面积: 78.84 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: -1.92
• LOG S: -1.34
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2