5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 722566
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(nc(on1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C14H20N4O2/c15-13(19)14-16-12(20-17-14)7-18-5-10-8-1-2-9(4-3-8)11(10)6-18/h8-11H,1-7H2,(H2,15,19)/t8-,9+,10-,11+
• InChIKey: CKWOOSFEPCQRJO-DTIDVZRVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2798834
• LogD (pH = 7.4): 0.46190193
• Log P: 1.0204071
• 摩尔折射率: 74.4621 cm^3
• 极化性: 27.937016 Å^3
• 极化表面积: 85.25 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: 1
• Log P: 1.52
• LOG S: -2.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3