(1S,5R)-6-methyl-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 818049
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: N1(c2c3sccc3ncn2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C14H16N4OS/c1-17-10-3-2-9(14(17)19)6-18(7-10)13-12-11(4-5-20-12)15-8-16-13/h4-5,8-10H,2-3,6-7H2,1H3/t9-,10+/m0/s1
• InChIKey: XWODCLSOBFHCEH-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.764657
• LogD (pH = 7.4): 1.7716913
• Log P: 1.7717817
• 摩尔折射率: 77.9772 cm^3
• 极化性: 30.341557 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.75
• LOG S: -2.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1