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

• ChemBase编号: 737873
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(C(=O)C)ccc3)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)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H25N3O4/c1-13(24)14-5-4-6-15(9-14)19(26)22-10-16-7-8-17(11-22)23(20(16)27)12-18(25)21(2)3/h4-6,9,16-17H,7-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PZBKNIFPNNLNOR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883219
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29505184
• LogD (pH = 7.4): -0.29505166
• Log P: -0.29505166
• 摩尔折射率: 100.5775 cm^3
• 极化性: 38.157738 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: -0.78
• LOG S: -2.55
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4