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

• ChemBase编号: 505962
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-19(2)15(22)10-21-13-5-3-11(16(21)23)8-20(9-13)14-6-4-12(17)7-18-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: UPAXTVQMQZWTOQ-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90579516
• LogD (pH = 7.4): 0.93775785
• Log P: 0.93818206
• 摩尔折射率: 88.6929 cm^3
• 极化性: 33.718777 Å^3
• 极化表面积: 56.75 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: 0.69
• LOG S: -2.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3