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

• ChemBase编号: 415550
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: c1(nnc(o1)CCC(=O)N1[C@@H]2C[C@H](C1)CCC2)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C22H26ClN3O2/c23-17-7-5-16(6-8-17)22(11-2-12-22)21-25-24-19(28-21)9-10-20(27)26-14-15-3-1-4-18(26)13-15/h5-8,15,18H,1-4,9-14H2/t15-,18+/m1/s1
• InChIKey: YGQZCHGQGUFSFO-QAPCUYQASA-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-[1-(4-chlorophenyl)cyclobutyl]-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-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (1R*,5S*)-6-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-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): 3.4304566
• LogD (pH = 7.4): 3.4304569
• Log P: 3.4304569
• 摩尔折射率: 119.4225 cm^3
• 极化性: 41.635624 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.24
• LOG S: -5.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5