1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 634936
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCc2oc(nn2)C2CCCCC2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-17(21-12-13-5-4-8-15(21)11-13)10-9-16-19-20-18(23-16)14-6-2-1-3-7-14/h13-15H,1-12H2/t13-,15+/m1/s1
• InChIKey: XEJFZQQJKGVRQX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: (1R*,5S*)-6-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0257308
• LogD (pH = 7.4): 2.0257313
• Log P: 2.0257313
• 摩尔折射率: 88.7293 cm^3
• 极化性: 33.861576 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.8
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4