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

• ChemBase编号: 420789
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc[nH]3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]ccn1)C
• InChI: InChI=1S/C15H21N5O3/c1-18(2)12(21)9-20-11-4-3-10(14(20)22)7-19(8-11)15(23)13-16-5-6-17-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: WLQHFTZAKCCNMH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1H-imidazole-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1H-imidazole-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(1H-imidazol-2-ylcarbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.821938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5959227
• LogD (pH = 7.4): -1.5952326
• Log P: -1.5936244
• 摩尔折射率: 82.6067 cm^3
• 极化性: 31.311941 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.26
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3