(1R,2R,6S,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 413474
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H20N2O3/c1-3-13-16-8(2)14(20-13)15(18)17-6-9-10(7-17)12-5-4-11(9)19-12/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12-
• InChIKey: BLIFXPYUMSJSPJ-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12063532
• LogD (pH = 7.4): 0.12063601
• Log P: 0.120636016
• 摩尔折射率: 72.6911 cm^3
• 极化性: 27.821304 Å^3
• 极化表面积: 55.57 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: -1.05
• LOG S: -1.63
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2