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

• ChemBase编号: 446464
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c12c(ncn(c1=O)CC(CO)(C)C)sc1c2CCCCC1
• Canonical SMILES: OCC(Cn1cnc2c(c1=O)c1CCCCCc1s2)(C)C
• InChI: InChI=1S/C16H22N2O2S/c1-16(2,9-19)8-18-10-17-14-13(15(18)20)11-6-4-3-5-7-12(11)21-14/h10,19H,3-9H2,1-2H3
• InChIKey: WDHVVFCRDBDNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-hydroxy-2,2-dimethylpropyl)-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: 15.086712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2649462
• LogD (pH = 7.4): 3.2656422
• Log P: 3.265651
• 摩尔折射率: 86.0001 cm^3
• 极化性: 31.829702 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: 2.92
• LOG S: -3.92
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3