(1S,6R)-9-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 677548
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H22N4O3/c1-9-13(16(23)18-10(2)17-9)7-15(22)20-11-4-5-12(20)8-19(3)14(21)6-11/h11-12H,4-8H2,1-3H3,(H,17,18,23)/t11-,12+/m1/s1
• InChIKey: MSERBRRWCBLOEU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4376056
• LogD (pH = 7.4): -1.4433248
• Log P: -1.4375122
• 摩尔折射率: 84.7199 cm^3
• 极化性: 32.187393 Å^3
• 极化表面积: 82.08 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: -0.39
• LOG S: -2.5
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2