2-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile

• ChemBase编号: 591354
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-15(2)9-10-21-12-16-7-8-18(21)14-22(13-16)25(23,24)19-6-4-3-5-17(19)11-20/h3-6,9,16,18H,7-8,10,12-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: NPTIWVWGSPIMNZ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7116522
• LogD (pH = 7.4): 2.3308787
• Log P: 2.6611767
• 摩尔折射率: 100.7206 cm^3
• 极化性: 39.358288 Å^3
• 极化表面积: 64.41 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: 3.81
• LOG S: -4.33
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3