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

• ChemBase编号: 371278
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(oc(nn1)C(C)(C)C)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CC(c1nnc(o1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-14(2,3)12-15-16-13(19-12)17-6-8-9(7-17)11-5-4-10(8)18-11/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-
• InChIKey: JJZGFEPWVKQPBJ-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(5-tert-butyl-1,3,4-oxadiazol-2-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): 1.7021148
• LogD (pH = 7.4): 1.702115
• Log P: 1.702115
• 摩尔折射率: 72.5439 cm^3
• 极化性: 27.140135 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: 0.49
• LOG S: -2.84
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2