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

• ChemBase编号: 653555
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(N2[C@@H]3CC[C@H]2CNCC3)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(C)cc(n1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C15H24N4/c1-3-4-14-17-11(2)9-15(18-14)19-12-5-6-13(19)10-16-8-7-12/h9,12-13,16H,3-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: WBVLFNDNAVYXOE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8557125
• LogD (pH = 7.4): 0.3163143
• Log P: 2.6423748
• 摩尔折射率: 78.4104 cm^3
• 极化性: 29.845236 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.73
• LOG S: -2.42
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3