(1R,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 375337
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-4-13-14(17-10-23-13)15(21)20-8-11-5-6-12(20)9-19(7-11)16(22)18(2)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: ZBWRTAAGZDDWLV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.078969866
• LogD (pH = 7.4): 0.07897033
• Log P: 0.078970335
• 摩尔折射率: 85.5537 cm^3
• 极化性: 32.14164 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.75
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2