4-{[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}-3-chlorobenzonitrile

• ChemBase编号: 496710
• 分子式: C16H18ClN3O3S
• 平均质量: 367.85042
• 单一同位素质量: 367.07574013
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(cc(C#N)cc1)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H18ClN3O3S/c1-11(21)19-8-13-2-4-14(10-19)20(9-13)24(22,23)16-5-3-12(7-18)6-15(16)17/h3,5-6,13-14H,2,4,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: SJIHAMGVZMVHFP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1308695
• LogD (pH = 7.4): 1.1308696
• Log P: 1.1308696
• 摩尔折射率: 90.6784 cm^3
• 极化性: 35.750847 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.87
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 1