(1R,2R,6S,7S)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 631255
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1c(onc1CN1C[C@@H]2[C@@H]([C@@H]3O[C@H]2CC3)C1)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2,3)14-16-13(17-20-14)8-18-6-9-10(7-18)12-5-4-11(9)19-12/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12-
• InChIKey: VYVXAPYXTNKSKX-IWDIQUIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7268884
• LogD (pH = 7.4): 2.051898
• Log P: 2.1816952
• 摩尔折射率: 76.3859 cm^3
• 极化性: 29.348356 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.67
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3