(1S,6R)-9-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 520432
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: n1c(N2[C@H]3CC(=O)NC[C@@H]2CC3)ncc(c1N1CCOCC1)F
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H20FN5O2/c16-12-9-18-15(19-14(12)20-3-5-23-6-4-20)21-10-1-2-11(21)8-17-13(22)7-10/h9-11H,1-8H2,(H,17,22)/t10-,11+/m1/s1
• InChIKey: FSZNWYVZIZEZAU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.3139105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8524561
• LogD (pH = 7.4): 0.94743633
• Log P: 0.9488044
• 摩尔折射率: 83.5452 cm^3
• 极化性: 30.593807 Å^3
• 极化表面积: 70.59 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: 0.73
• LOG S: -2.17
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2