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

• ChemBase编号: 655832
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)[C@@H]2CN(c3c(c(cc(n3)C)C)C#N)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-7-13(2)21-18(16(12)8-20)23-9-14-5-6-15(10-23)24(19(14)26)11-17(25)22(3)4/h7,14-15H,5-6,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: XIZDJZUQIKVSTN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-cyano-4,6-dimethylpyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3-cyano-4,6-dimethylpyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-cyano-4,6-dimethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7911626
• LogD (pH = 7.4): 0.83444375
• Log P: 0.8350251
• 摩尔折射率: 99.2424 cm^3
• 极化性: 37.175926 Å^3
• 极化表面积: 80.54 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.58
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 3