(1S,6R)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 579729
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H24N4O3/c1-10-14(11(2)19-17(24)18-10)6-7-15(22)21-12-4-5-13(21)9-20(3)16(23)8-12/h12-13H,4-9H2,1-3H3,(H,18,19,24)/t12-,13+/m1/s1
• InChIKey: CJGNDXQFPYIYAM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11962816
• LogD (pH = 7.4): 0.119634636
• Log P: 0.119635195
• 摩尔折射率: 88.6684 cm^3
• 极化性: 33.94947 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.75
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3