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

• ChemBase编号: 577673
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c12c(ncn(c1=O)C(CO)C)sc1c2CCCCC1
• Canonical SMILES: OCC(n1cnc2c(c1=O)c1CCCCCc1s2)C
• InChI: InChI=1S/C14H18N2O2S/c1-9(7-17)16-8-15-13-12(14(16)18)10-5-3-2-4-6-11(10)19-13/h8-9,17H,2-7H2,1H3
• InChIKey: JPSIVQNLZYGLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxypropan-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-hydroxypropan-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-(2-hydroxy-1-methylethyl)-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: 15.087147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.650312
• LogD (pH = 7.4): 2.6505876
• Log P: 2.6505911
• 摩尔折射率: 76.7942 cm^3
• 极化性: 28.163935 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.13
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2