3-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase编号: 628155
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c22-10-16-3-1-4-17(9-16)12-24-13-18-6-7-20(24)15-25(14-18)21(26)19-5-2-8-23-11-19/h1-5,8-9,11,18,20H,6-7,12-15H2/t18-,20-/m1/s1
• InChIKey: FVYDEXHZFQJTGK-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 3-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.077770315
• LogD (pH = 7.4): 1.6130635
• Log P: 2.0513408
• 摩尔折射率: 100.9786 cm^3
• 极化性: 38.486187 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.76
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3