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

• ChemBase编号: 444361
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c(ccc(c2)OC)OC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)N1C[C@H]2C[C@@H]1CCC2)OC
• InChI: InChI=1S/C21H27N3O4/c1-26-17-6-7-18(27-2)15(11-17)12-20-23-22-19(28-20)8-9-21(25)24-13-14-4-3-5-16(24)10-14/h6-7,11,14,16H,3-5,8-10,12-13H2,1-2H3/t14-,16+/m1/s1
• InChIKey: YCXAQGAYOGAQSK-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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (1R*,5S*)-6-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-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): 1.431226
• LogD (pH = 7.4): 1.4312264
• Log P: 1.4312264
• 摩尔折射率: 105.1754 cm^3
• 极化性: 40.027588 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -3.34
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5