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

• ChemBase编号: 791143
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N2)C
• InChI: InChI=1S/C14H22N4/c1-3-4-11-7-15-10(2)16-14(11)18-8-12-5-6-13(9-18)17-12/h7,12-13,17H,3-6,8-9H2,1-2H3/t12-,13+
• InChIKey: NTFUWWVWVGGZOS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-(2-methyl-5-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): -1.2753623
• LogD (pH = 7.4): 0.2881707
• Log P: 2.6396677
• 摩尔折射率: 73.9688 cm^3
• 极化性: 28.003695 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