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

• ChemBase编号: 842238
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(C#N)cc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H21N5O3/c1-21(2)16(24)11-23-15-6-4-13(18(23)26)9-22(10-15)17(25)12-3-5-14(7-19)20-8-12/h3,5,8,13,15H,4,6,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QGQVRXUIFYSBSZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(6-cyanopyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(6-cyanopyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(6-cyanopyridin-3-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82842565
• LogD (pH = 7.4): -0.8284251
• Log P: -0.8284251
• 摩尔折射率: 93.3674 cm^3
• 极化性: 35.397186 Å^3
• 极化表面积: 97.61 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: 5
• 质子供体: 0
• Log P: -1.67
• LOG S: -1.94
• 极化表面积: 97.61 Å^2
• 可自由旋转的化学键: 3