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

• ChemBase编号: 839157
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)c2c(nc(n1)C)ccs2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H16N4OS/c1-8-16-11-4-5-20-13(11)14(17-8)18-9-2-3-10(18)7-15-12(19)6-9/h4-5,9-10H,2-3,6-7H2,1H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: JBQPOVPRVNDDIN-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.049089
• LogD (pH = 7.4): 2.1106734
• Log P: 2.1115184
• 摩尔折射率: 77.4722 cm^3
• 极化性: 30.262274 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1