(1R,2S,6R,7S)-4-(5-ethyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 371927
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)c2c(onc2)CC)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CCc1oncc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H22N2O2/c1-2-15-12(7-17-20-15)16(19)18-8-13-10-3-4-11(6-5-10)14(13)9-18/h7,10-11,13-14H,2-6,8-9H2,1H3/t10-,11+,13-,14+
• InChIKey: IDXWBENIXJBBBP-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(5-ethyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(5-ethyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-ethyl-4-isoxazolyl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0293338
• LogD (pH = 7.4): 2.0293343
• Log P: 2.0293343
• 摩尔折射率: 77.2245 cm^3
• 极化性: 29.002695 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.65
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2