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

• ChemBase编号: 492093
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2ccc(c3ccccc3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2/c29-25(28-17-19-5-4-8-22(28)15-19)14-13-23-26-27-24(30-23)16-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-3,6-7,9-12,19,22H,4-5,8,13-17H2/t19-,22+/m1/s1
• InChIKey: IBEZFWOEWWAICX-KNQAVFIVSA-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-[(4-phenylphenyl)methyl]-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-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (1R*,5S*)-6-{3-[5-(4-biphenylylmethyl)-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): 3.3937938
• LogD (pH = 7.4): 3.3937943
• Log P: 3.3937943
• 摩尔折射率: 117.3852 cm^3
• 极化性: 45.909527 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6