(1R,5R)-3-(5,6-dimethylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 509459
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(c2c(c(ncn2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C16H26N4/c1-4-7-19-8-14-5-6-15(19)10-20(9-14)16-12(2)13(3)17-11-18-16/h11,14-15H,4-10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: VODXFIJXHJUAFI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5,6-dimethylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5,6-dimethylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(5,6-dimethyl-4-pyrimidinyl)-6-propyl-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): -0.8246585
• LogD (pH = 7.4): 0.94124436
• Log P: 2.6935644
• 摩尔折射率: 84.2412 cm^3
• 极化性: 31.689661 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: 2.77
• LOG S: -2.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3