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

• ChemBase ID: 551763
• Molecular Formular: C24H30ClN3O2
• Molecular Mass: 427.9669
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC Traditional name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• Synonyms: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(spiro[2.5]oct-1-ylmethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.83
• LOG S: -7.62
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 4.1982627
• LogD (pH = 7.4): 4.1982627
• Log P: 4.1982627
• Molar Refractivity: 128.3391 cm^3
• Polarizability: 45.308968 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.245945
• H Acceptors: 3
• H Donor: 1