3-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile

• ChemBase编号: 831670
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H23N3O3S/c20-10-15-5-2-6-18(9-15)26(24,25)21-12-16-7-8-17(13-21)22(19(16)23)11-14-3-1-4-14/h2,5-6,9,14,16-17H,1,3-4,7-8,11-13H2/t16-,17+/m0/s1
• InChIKey: IJSOEPKCZJBQJZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC传统名: 3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• 别名: 3-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-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): 1.86554
• LogD (pH = 7.4): 1.8655406
• Log P: 1.8655406
• 摩尔折射率: 97.8186 cm^3
• 极化性: 38.582935 Å^3
• 极化表面积: 81.48 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: 2.72
• LOG S: -4.51
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3