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

• ChemBase编号: 701955
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nccc3)OCC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H26N4O4/c1-4-27-17-15(6-5-9-20-17)19(26)22-10-13-7-8-14(11-22)23(18(13)25)12-16(24)21(2)3/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NSPRSGOAFMOERL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2-ethoxypyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2-ethoxypyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(2-ethoxypyridin-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): -0.2768366
• LogD (pH = 7.4): -0.27677813
• Log P: -0.2767774
• 摩尔折射率: 99.5431 cm^3
• 极化性: 37.918167 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5