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

• ChemBase编号: 841270
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)CC)CC(=O)N(C)C
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-13-7-15(24-18-13)10-20-8-12-5-6-14(9-20)21(17(12)23)11-16(22)19(2)3/h7,12,14H,4-6,8-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: IHHAISPIFSYTMG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3-ethylisoxazol-5-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5701855
• LogD (pH = 7.4): -0.22912228
• Log P: -0.0928423
• 摩尔折射率: 90.3835 cm^3
• 极化性: 34.54323 Å^3
• 极化表面积: 69.89 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: -0.23
• LOG S: -2.75
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5