N,N-dimethyl-2-[(1S,5R)-7-oxo-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 717586
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC(=O)N(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O4S/c1-19(2)17(22)12-21-16-9-8-15(18(21)23)10-20(11-16)26(24,25)13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JPAJARGSSAQEEF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: 2-[(1S*,5R*)-3-(benzylsulfonyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532785
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3351725
• LogD (pH = 7.4): -0.33517247
• Log P: -0.33517247
• 摩尔折射率: 97.8416 cm^3
• 极化性: 38.747128 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.53
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4