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

• ChemBase编号: 775836
• 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)c3cc(=O)n(cc3)CC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H26N4O4/c1-4-21-8-7-13(9-16(21)24)18(26)22-10-14-5-6-15(11-22)23(19(14)27)12-17(25)20(2)3/h7-9,14-15H,4-6,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BJYLTRJBMPECRB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4511296
• LogD (pH = 7.4): -1.4511281
• Log P: -1.4511281
• 摩尔折射率: 100.5503 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.93
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 4