(1R,5R)-6-benzyl-3-(6-methyl-2-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 560853
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4/c1-3-7-21-23-17(2)12-22(24-21)26-15-19-10-11-20(16-26)25(14-19)13-18-8-5-4-6-9-18/h4-6,8-9,12,19-20H,3,7,10-11,13-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: JIJPWWWOBNMTDA-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1265869
• LogD (pH = 7.4): 4.0382566
• Log P: 4.77423
• 摩尔折射率: 108.3923 cm^3
• 极化性: 41.303318 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5