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

• ChemBase编号: 335636
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H17N3O3S/c1-17-13-7-6-12(15(17)19)9-18(10-13)22(20,21)14-5-3-2-4-11(14)8-16/h2-5,12-13H,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: JOWOCBXAKDHPEB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• 别名: 2-{[(1S*,5R*)-6-methyl-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): 0.64039457
• LogD (pH = 7.4): 0.6403946
• Log P: 0.6403946
• 摩尔折射率: 81.2756 cm^3
• 极化性: 31.970848 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: 1.04
• LOG S: -2.68
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 1