4-(oxan-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 772237
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c12c(ncn(c1=O)C1CCOCC1)sc1c2CCNC1
• Canonical SMILES: O=c1c2c(ncn1C1CCOCC1)sc1c2CCNC1
• InChI: InChI=1S/C14H17N3O2S/c18-14-12-10-1-4-15-7-11(10)20-13(12)16-8-17(14)9-2-5-19-6-3-9/h8-9,15H,1-7H2
• InChIKey: TZJUTQMECNDUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxan-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(oxan-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(tetrahydro-2H-pyran-4-yl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0254233
• LogD (pH = 7.4): -0.29882744
• Log P: 0.5867186
• 摩尔折射率: 78.879 cm^3
• 极化性: 29.124468 Å^3
• 极化表面积: 53.93 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: 1
• Log P: -0.6
• LOG S: -2.12
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 1