4-(2-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 394234
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c12c(ncn(c1=O)CC(O)C)sc1c2CCCCCC1
• Canonical SMILES: CC(Cn1cnc2c(c1=O)c1CCCCCCc1s2)O
• InChI: InChI=1S/C15H20N2O2S/c1-10(18)8-17-9-16-14-13(15(17)19)11-6-4-2-3-5-7-12(11)20-14/h9-10,18H,2-8H2,1H3
• InChIKey: WATJESFASGQYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.251947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0948784
• LogD (pH = 7.4): 3.0951562
• Log P: 3.0951598
• 摩尔折射率: 81.3952 cm^3
• 极化性: 29.996092 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: 2.78
• LOG S: -3.71
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2