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

• ChemBase编号: 637267
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c12c(ncn(c1=O)C1CC[C@H](CC1)O)sc1c2CCCCC1
• Canonical SMILES: O[C@@H]1CCC(CC1)n1cnc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C17H22N2O2S/c20-12-8-6-11(7-9-12)19-10-18-16-15(17(19)21)13-4-2-1-3-5-14(13)22-16/h10-12,20H,1-9H2/t11?,12-
• InChIKey: QUGMCYXOLUDQPP-YPALUHIPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxycyclohexyl)-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-(4-hydroxycyclohexyl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-hydroxycyclohexyl)-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: 15.256501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3359914
• LogD (pH = 7.4): 3.3366616
• Log P: 3.3366702
• 摩尔折射率: 88.7668 cm^3
• 极化性: 32.945515 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 1