4-(1-hydroxybutan-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 768168
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c12c(ncn(c1=O)C(CO)CC)sc1c2CCCCC1
• Canonical SMILES: CCC(n1cnc2c(c1=O)c1CCCCCc1s2)CO
• InChI: InChI=1S/C15H20N2O2S/c1-2-10(8-18)17-9-16-14-13(15(17)19)11-6-4-3-5-7-12(11)20-14/h9-10,18H,2-8H2,1H3
• InChIKey: VCCNAPAYSKSWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxybutan-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(1-hydroxybutan-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(hydroxymethyl)propyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.0787735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1727924
• LogD (pH = 7.4): 3.1731095
• Log P: 3.1731136
• 摩尔折射率: 81.3182 cm^3
• 极化性: 29.996103 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.68
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3