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

• ChemBase编号: 547700
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-22(20,21)19-11-15-5-6-16(12-19)18(10-15)9-14-4-2-3-13(7-14)8-17/h2-4,7,15-16H,5-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: AGADIBNFDLETJV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 3-{[(1R*,5R*)-3-(methylsulfonyl)-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): -0.92111343
• LogD (pH = 7.4): 0.6407537
• Log P: 0.90987766
• 摩尔折射率: 86.066 cm^3
• 极化性: 34.112846 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.02
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2