3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide

• ChemBase编号: 551763
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: c1(nnc(o1)CCC(=O)NCC1C2(C1)CCCCC2)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCC1CC21CCCCC2
• InChI: InChI=1S/C24H30ClN3O2/c25-19-7-5-17(6-8-19)24(13-4-14-24)22-28-27-21(30-22)10-9-20(29)26-16-18-15-23(18)11-2-1-3-12-23/h5-8,18H,1-4,9-16H2,(H,26,29)
• InChIKey: AGESGRBEHJLEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(spiro[2.5]oct-1-ylmethyl)propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.83
• LOG S: -7.62
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 4.1982627
• LogD (pH = 7.4): 4.1982627
• Log P: 4.1982627
• 摩尔折射率: 128.3391 cm^3
• 极化性: 45.308968 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.245945
• 质子受体: 3
• 质子供体: 1