3-methyl-2-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl}butanamide

• ChemBase编号: 443307
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c12c(=O)n(cnc1sc1c2CCC1)C(C(=O)N)C(C)C
• Canonical SMILES: CC(C(n1cnc2c(c1=O)c1CCCc1s2)C(=O)N)C
• InChI: InChI=1S/C14H17N3O2S/c1-7(2)11(12(15)18)17-6-16-13-10(14(17)19)8-4-3-5-9(8)20-13/h6-7,11H,3-5H2,1-2H3,(H2,15,18)
• InChIKey: JEHJNQKCQWDTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-11-yl}butanamide
• IUPAC传统名: 3-methyl-2-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-11-yl}butanamide
• 别名: 3-methyl-2-(4-oxo-6,7-dihydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3(5H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.358305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.162178
• LogD (pH = 7.4): 2.1622796
• Log P: 2.1622808
• 摩尔折射率: 78.2774 cm^3
• 极化性: 28.779957 Å^3
• 极化表面积: 75.76 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: 1.63
• LOG S: -2.71
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3