4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 636680
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C#N)cc1)Cc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O/c22-11-16-4-6-17(7-5-16)12-24-13-18-8-9-20(15-24)25(21(18)26)14-19-3-1-2-10-23-19/h1-7,10,18,20H,8-9,12-15H2/t18-,20+/m0/s1
• InChIKey: LBRLPRWPCAFUKS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 4-{[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.043156177
• LogD (pH = 7.4): 1.7190411
• Log P: 2.116681
• 摩尔折射率: 99.8005 cm^3
• 极化性: 38.701496 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.73
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4