4-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase编号: 458778
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c22-11-16-4-6-17(7-5-16)12-24-13-18-8-9-19(24)15-25(14-18)21(26)20-3-1-2-10-23-20/h1-7,10,18-19H,8-9,12-15H2/t18-,19-/m1/s1
• InChIKey: FMBIMDZZRHVPGX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 4-{[(1R*,5R*)-3-(2-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): 0.2453506
• LogD (pH = 7.4): 1.9537703
• Log P: 2.4371912
• 摩尔折射率: 100.6066 cm^3
• 极化性: 38.491158 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: 1.18
• LOG S: -3.0
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3