6-(1-benzofuran-2-ylmethyl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 860883
• Molecular Formular: C23H22F2N2O2
• Molecular Mass: 396.4297864
• Monoisotopic Mass: 396.16493439
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: Fc1ccc(cc1F)NC(=O)C1CC21CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H22F2N2O2/c24-19-6-5-16(12-20(19)25)26-22(28)18-13-23(18)7-9-27(10-8-23)14-17-11-15-3-1-2-4-21(15)29-17/h1-6,11-12,18H,7-10,13-14H2,(H,26,28)
• InChIKey: XWBZXBTXIXHOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-ylmethyl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1-benzofuran-2-ylmethyl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-benzofuran-2-ylmethyl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84398156
• LogD (pH = 7.4): 2.5305958
• Log P: 3.9099238
• Molar Refractivity: 107.6328 cm^3
• Polarizability: 41.444176 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -5.12
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4