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

• ChemBase编号: 660223
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1cc(C#N)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C17H23N3O3S/c1-23-8-7-19-11-15-5-6-16(19)13-20(12-15)24(21,22)17-4-2-3-14(9-17)10-18/h2-4,9,15-16H,5-8,11-13H2,1H3/t15-,16-/m1/s1
• InChIKey: JLSSMCMZSOPVQL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC传统名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• 别名: 3-{[(1R*,5R*)-6-(2-methoxyethyl)-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): -0.65371794
• LogD (pH = 7.4): 0.94580114
• Log P: 1.2529551
• 摩尔折射率: 92.6459 cm^3
• 极化性: 36.62627 Å^3
• 极化表面积: 73.64 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: 1.94
• LOG S: -2.66
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4