2-[(1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 847376
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(cc(c3)F)F)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H23F2N3O3/c1-22(2)18(26)11-24-16-4-3-13(19(24)27)9-23(10-16)17(25)7-12-5-14(20)8-15(21)6-12/h5-6,8,13,16H,3-4,7,9-11H2,1-2H3/t13-,16+/m0/s1
• InChIKey: RWVRZMCIDOKPNL-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3,5-difluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41286996
• LogD (pH = 7.4): 0.41287008
• Log P: 0.41287008
• 摩尔折射率: 94.6589 cm^3
• 极化性: 35.921257 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.51
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4