4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]butan-1-one

• ChemBase编号: 757868
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(on1)CCCC(=O)N1[C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)c1occc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H25N3O3/c24-19(23-12-15-8-13-7-14(9-15)11-16(23)10-13)5-1-4-18-21-20(22-26-18)17-3-2-6-25-17/h2-3,6,13-16H,1,4-5,7-12H2/t13-,14+,15+,16-
• InChIKey: MPBMFYSPMYQWIY-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• 别名: (1R*,3s,6r,8S*)-4-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0622203
• LogD (pH = 7.4): 3.0622215
• Log P: 3.0622215
• 摩尔折射率: 107.0759 cm^3
• 极化性: 37.422905 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.79
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5