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

• ChemBase编号: 617822
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-14-7-16(23-18-14)11-21-9-13-5-6-15(21)10-20(8-13)12-17(22)19(2)3/h7,13,15H,4-6,8-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: PDQJDWHQQHCCNJ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.009454
• LogD (pH = 7.4): -0.22095396
• Log P: 0.56669366
• 摩尔折射率: 90.7103 cm^3
• 极化性: 34.821236 Å^3
• 极化表面积: 52.82 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: 0.29
• LOG S: -3.09
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5