(1S,5R)-6-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 666036
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C16H24N4O/c1-4-5-12-8-17-11(2)18-15(12)20-9-13-6-7-14(10-20)19(3)16(13)21/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DXQFSCVRXGZMOJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(2-methyl-5-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8537496
• LogD (pH = 7.4): 2.4754171
• Log P: 2.494174
• 摩尔折射率: 83.8767 cm^3
• 极化性: 31.374037 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