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

• ChemBase编号: 642684
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC)c1ccc(C#N)cc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H21N3O4S/c1-24-9-8-20-15-5-4-14(17(20)21)11-19(12-15)25(22,23)16-6-2-13(10-18)3-7-16/h2-3,6-7,14-15H,4-5,8-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ZBDJKSWJYKSSHR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.593419
• LogD (pH = 7.4): 0.59341913
• Log P: 0.59341913
• 摩尔折射率: 92.3191 cm^3
• 极化性: 36.35907 Å^3
• 极化表面积: 90.71 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.17
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 4