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

• ChemBase编号: 508815
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(C#N)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-20(2)16(23)11-22-14-7-6-12(17(22)24)9-21(10-14)15-5-3-4-13(8-18)19-15/h3-5,12,14H,6-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: QATDWCCSTAYVHO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(6-cyanopyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(6-cyanopyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(6-cyano-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): 0.57579184
• LogD (pH = 7.4): 0.5760802
• Log P: 0.57608384
• 摩尔折射率: 89.2377 cm^3
• 极化性: 33.660435 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: -0.48
• LOG S: -2.75
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 3