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

• ChemBase编号: 555345
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(C#N)cccc3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25N3O/c21-10-17-4-1-2-5-18(17)13-22-11-15-8-9-19(22)14-23(12-15)20(24)16-6-3-7-16/h1-2,4-5,15-16,19H,3,6-9,11-14H2/t15-,19-/m1/s1
• InChIKey: RGZUNBCAKGMTJE-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 2-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0050267
• LogD (pH = 7.4): 2.4526255
• Log P: 2.6392038
• 摩尔折射率: 94.4652 cm^3
• 极化性: 36.646313 Å^3
• 极化表面积: 47.34 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: 2.28
• LOG S: -3.77
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3