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

• ChemBase编号: 849298
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)onc1c1ccccc1
• Canonical SMILES: C1C[C@H]2O[C@@H]1[C@H]1[C@@H]2CN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c1-2-4-10(5-3-1)15-17-16(21-18-15)19-8-11-12(9-19)14-7-6-13(11)20-14/h1-5,11-14H,6-9H2/t11-,12+,13+,14-
• InChIKey: MVMHNRWYTKANFL-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-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): 3.0413435
• LogD (pH = 7.4): 3.0413446
• Log P: 3.041345
• 摩尔折射率: 89.5024 cm^3
• 极化性: 30.090271 Å^3
• 极化表面积: 51.39 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: 1.45
• LOG S: -2.5
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2