2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile

• ChemBase编号: 347334
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: N1(c2nccc(C#N)c2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1nccc(c1)C#N
• InChI: InChI=1S/C16H22N4/c1-2-7-19-10-14-3-4-15(19)12-20(11-14)16-8-13(9-17)5-6-18-16/h5-6,8,14-15H,2-4,7,10-12H2,1H3/t14-,15-/m1/s1
• InChIKey: UZWIUHXAFFFICQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• 别名: 2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6948869
• LogD (pH = 7.4): 0.76848924
• Log P: 2.610707
• 摩尔折射率: 81.5089 cm^3
• 极化性: 30.887905 Å^3
• 极化表面积: 43.16 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: 2.38
• LOG S: -2.46
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3