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

• ChemBase编号: 314109
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1c(onc1CN1C[C@@H]2[C@@H]([C@@H]3O[C@H]2CC3)C1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H21N3O3/c1-2-13(19-5-1)15-16-14(17-21-15)8-18-6-9-10(7-18)12-4-3-11(9)20-12/h9-13H,1-8H2/t9-,10+,11+,12-,13?
• InChIKey: NNJZKBVQIHKJHC-IQYBISDWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{[5-(oxolan-2-yl)-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-(oxolan-2-yl)-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-(tetrahydro-2-furanyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6240277
• LogD (pH = 7.4): 0.6222839
• Log P: 0.7263649
• 摩尔折射率: 76.4232 cm^3
• 极化性: 29.430065 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.44
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3