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

• ChemBase编号: 322424
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c12c(ncn(c1=O)C(C(C)C)CO)sc1c2CCCCC1
• Canonical SMILES: OCC(n1cnc2c(c1=O)c1CCCCCc1s2)C(C)C
• InChI: InChI=1S/C16H22N2O2S/c1-10(2)12(8-19)18-9-17-15-14(16(18)20)11-6-4-3-5-7-13(11)21-15/h9-10,12,19H,3-8H2,1-2H3
• InChIKey: KUGCYLXQUKTBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-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)-2-methylpropyl]-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: 15.070386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5377166
• LogD (pH = 7.4): 3.5380816
• Log P: 3.5380864
• 摩尔折射率: 85.7898 cm^3
• 极化性: 31.829723 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: 3.15
• LOG S: -4.12
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3