(1S,6R)-9-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 390642
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-9(2)15-18-8-13(10(3)19-15)16(22)20-11-4-5-12(20)7-17-14(21)6-11/h8-9,11-12H,4-7H2,1-3H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: QKOQPOFPAXBNBP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.6432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.671418
• LogD (pH = 7.4): 0.67152935
• Log P: 0.67153096
• 摩尔折射率: 82.4267 cm^3
• 极化性: 31.264633 Å^3
• 极化表面积: 75.19 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: -1.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2