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

• ChemBase编号: 680308
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)C
• InChI: InChI=1S/C16H24N4O/c1-4-5-12-9-17-11(2)18-16(12)20-13-6-7-14(20)10-19(3)15(21)8-13/h9,13-14H,4-8,10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: WQSQSJACECOHPO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8364844
• LogD (pH = 7.4): 2.4241765
• Log P: 2.4409769
• 摩尔折射率: 83.644 cm^3
• 极化性: 31.373892 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3