1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 674161
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: c1(nnc(o1)CCC(=O)N1[C@@H]2C[C@@H](C1)CC2)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H24ClN3O2/c22-16-5-3-15(4-6-16)21(10-1-11-21)20-24-23-18(27-20)8-9-19(26)25-13-14-2-7-17(25)12-14/h3-6,14,17H,1-2,7-13H2/t14-,17-/m0/s1
• InChIKey: SAYXKSCKEXZGCY-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (1S*,4S*)-2-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.985888
• LogD (pH = 7.4): 2.9858882
• Log P: 2.9858882
• 摩尔折射率: 114.8215 cm^3
• 极化性: 39.80017 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: 1.68
• LOG S: -3.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5