6-(cyclohex-1-ene-1-carbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 344249
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)C1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1=CCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c22-16-7-4-8-17(13-16)23-19(25)18-14-21(18)9-11-24(12-10-21)20(26)15-5-2-1-3-6-15/h4-5,7-8,13,18H,1-3,6,9-12,14H2,(H,23,25)
• InChIKey: MJVVHPUGZHCCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohex-1-ene-1-carbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(cyclohex-1-ene-1-carbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-cyclohexen-1-ylcarbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1544063
• LogD (pH = 7.4): 3.1544082
• Log P: 3.1544085
• Molar Refractivity: 100.4345 cm^3
• Polarizability: 37.59587 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -5.89
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3