N-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase编号: 794189
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-13(21)18-16-6-3-14(4-7-16)9-19-10-15-5-8-17(19)12-20(11-15)24(2,22)23/h3-4,6-7,15,17H,5,8-12H2,1-2H3,(H,18,21)/t15-,17-/m1/s1
• InChIKey: ZZWZOIIHIJFJRQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8728718
• LogD (pH = 7.4): -0.1726694
• Log P: 0.29149184
• 摩尔折射率: 95.2074 cm^3
• 极化性: 37.173126 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3