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

• ChemBase编号: 539626
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(nc(on1)CCC)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CCCc1onc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H19N3O2/c1-2-3-12-14-13(15-18-12)16-6-8-9(7-16)11-5-4-10(8)17-11/h8-11H,2-7H2,1H3/t8-,9+,10+,11-
• InChIKey: VDWAORXOFGXZNF-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(5-propyl-1,2,4-oxadiazol-3-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): 1.738804
• LogD (pH = 7.4): 1.7388052
• Log P: 1.7388052
• 摩尔折射率: 68.2326 cm^3
• 极化性: 25.304327 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.29
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3