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

• ChemBase编号: 548704
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H18N4O2S2/c1-9-4-12-15(18-8-19-16(12)24-9)23-7-14(22)20-10-2-3-11(20)6-17-13(21)5-10/h4,8,10-11H,2-3,5-7H2,1H3,(H,17,21)/t10-,11+/m1/s1
• InChIKey: JGOVTDCOTUCZKB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.829669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4543445
• LogD (pH = 7.4): 1.4543526
• Log P: 1.4543529
• 摩尔折射率: 94.4068 cm^3
• 极化性: 36.466686 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.08
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3