4-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile

• ChemBase编号: 839127
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C15H19N3O2S/c1-17-9-13-2-5-14(17)11-18(10-13)21(19,20)15-6-3-12(8-16)4-7-15/h3-4,6-7,13-14H,2,5,9-11H2,1H3/t13-,14-/m1/s1
• InChIKey: YMLACRUZUIVVJX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC传统名: 4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• 别名: 4-{[(1R*,5R*)-6-methyl-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): -0.678279
• LogD (pH = 7.4): 0.9534821
• Log P: 1.2999307
• 摩尔折射率: 81.6024 cm^3
• 极化性: 32.24048 Å^3
• 极化表面积: 64.41 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: 2.16
• LOG S: -2.53
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 1