2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 513108
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)C)F)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C19H24FN3O3/c1-12-4-5-13(8-16(12)20)18(25)22-9-14-6-7-15(10-22)23(19(14)26)11-17(24)21(2)3/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QNWZGZNVKRLGPG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-fluoro-4-methylbenzoyl)-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): 0.80342394
• LogD (pH = 7.4): 0.8034241
• Log P: 0.8034241
• 摩尔折射率: 95.4323 cm^3
• 极化性: 35.886032 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.32
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3