(1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 356995
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C14H22N4/c1-3-4-13-15-10(2)7-14(17-13)18-8-11-5-6-12(9-18)16-11/h7,11-12,16H,3-6,8-9H2,1-2H3/t11-,12+
• InChIKey: PYKUZMGWQKZFQY-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-(6-methyl-2-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9680713
• LogD (pH = 7.4): 0.15515341
• Log P: 2.5693192
• 摩尔折射率: 73.545 cm^3
• 极化性: 28.002443 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: 2.6
• LOG S: -2.21
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3