(1S,6R)-9-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 439695
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C15H16N4O3S/c20-12-5-9-1-2-10(6-16-12)19(9)13(21)7-18-8-17-11-3-4-23-14(11)15(18)22/h3-4,8-10H,1-2,5-7H2,(H,16,20)/t9-,10+/m1/s1
• InChIKey: HUVACKGKQTZSAY-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: 3-{2-oxo-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.524607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5348438
• LogD (pH = 7.4): -0.534773
• Log P: -0.5347718
• 摩尔折射率: 84.8015 cm^3
• 极化性: 31.341673 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.88
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2