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

• ChemBase编号: 406280
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCc1oc(nn1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O4/c1-21(2)9-15-10-22(3,11-21)12-25(15)19(26)7-6-18-23-24-20(29-18)14-4-5-16-17(8-14)28-13-27-16/h4-5,8,15H,6-7,9-13H2,1-3H3/t15-,22-/m1/s1
• InChIKey: LYCWFMKKXVRJFR-IVZQSRNASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4022346
• LogD (pH = 7.4): 2.402235
• Log P: 2.402235
• 摩尔折射率: 117.3767 cm^3
• 极化性: 41.889862 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.02
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4