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

• ChemBase编号: 751105
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)OC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N4O4/c1-20(2)16(23)11-22-14-5-4-13(18(22)25)9-21(10-14)17(24)12-6-7-19-15(8-12)26-3/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: XNSMOCLDODPJFB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-methoxyisonicotinoyl)-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): -0.6336106
• LogD (pH = 7.4): -0.6335857
• Log P: -0.63358533
• 摩尔折射率: 94.7945 cm^3
• 极化性: 36.085743 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4