5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole

• ChemBase编号: 407228
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1c(onc1CCCN1CCCC1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: C1CCN(C1)CCCc1noc(n1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H23N3O/c1-2-8-19(7-1)9-3-4-15-17-16(20-18-15)14-11-12-5-6-13(14)10-12/h5-6,12-14H,1-4,7-11H2/t12-,13+,14-/m1/s1
• InChIKey: CJKXJUDNCMBBLA-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• 别名: 5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-3-[3-(1-pyrrolidinyl)propyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51632726
• LogD (pH = 7.4): 1.1956434
• Log P: 2.646821
• 摩尔折射率: 81.1764 cm^3
• 极化性: 30.157728 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5