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

• ChemBase编号: 486133
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(25-13-14-4-3-5-16(25)10-14)9-8-19-23-24-20(27-19)11-15-12-22-18-7-2-1-6-17(15)18/h1-2,6-7,12,14,16,22H,3-5,8-11,13H2/t14-,16+/m1/s1
• InChIKey: GEDZOEWFARDHEJ-ZBFHGGJFSA-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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-[(5-{3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8453306
• LogD (pH = 7.4): 1.8453308
• Log P: 1.8453308
• 摩尔折射率: 103.3355 cm^3
• 极化性: 40.154385 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 0.29
• LOG S: -4.74
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5