N-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}acetamide

• ChemBase编号: 394297
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(NC(=O)C)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-12(21)18-15-5-3-4-14(8-15)17(22)20-10-13-6-7-16(20)11-19(9-13)25(2,23)24/h3-5,8,13,16H,6-7,9-11H2,1-2H3,(H,18,21)/t13-,16+/m0/s1
• InChIKey: DFGMINMOLCQFQM-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35191268
• LogD (pH = 7.4): -0.35191262
• Log P: -0.3519125
• 摩尔折射率: 95.5365 cm^3
• 极化性: 36.6962 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.05
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2