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

• ChemBase编号: 353468
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(N2C[C@@H]3N([C@H](CC2)CC3)C)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@H]2N([C@@H](C1)CC2)C)C
• InChI: InChI=1S/C16H26N4/c1-4-5-13-10-17-12(2)18-16(13)20-9-8-14-6-7-15(11-20)19(14)3/h10,14-15H,4-9,11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: RAXLIXLBYUCIFC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-(2-methyl-5-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: 0
• LogD (pH = 5.5): -0.5031732
• LogD (pH = 7.4): 1.5298244
• Log P: 3.120679
• 摩尔折射率: 84.1289 cm^3
• 极化性: 31.690016 Å^3
• 极化表面积: 32.26 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: 2.59
• LOG S: -2.41
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3