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

• ChemBase编号: 473425
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)C)C)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)C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-5-6-15(9-14(13)2)19(25)22-10-16-7-8-17(11-22)23(20(16)26)12-18(24)21(3)4/h5-6,9,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: OJDCPJMJJPIGTH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3,4-dimethylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3,4-dimethylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3,4-dimethylbenzoyl)-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): 1.1741433
• LogD (pH = 7.4): 1.1741436
• Log P: 1.1741436
• 摩尔折射率: 100.2571 cm^3
• 极化性: 37.923893 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: 0.42
• LOG S: -2.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3