6-{[4-(furan-2-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 331483
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(c3occc3)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C28H32N2O3/c1-32-25-6-3-2-5-22(25)12-15-29-27(31)24-19-28(24)13-16-30(17-14-28)20-21-8-10-23(11-9-21)26-7-4-18-33-26/h2-11,18,24H,12-17,19-20H2,1H3,(H,29,31)
• InChIKey: VMQITINGBRRRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(furan-2-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[4-(furan-2-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[4-(2-furyl)benzyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.62816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95359534
• LogD (pH = 7.4): 2.59812
• Log P: 4.090762
• Molar Refractivity: 130.2809 cm^3
• Polarizability: 51.817642 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -5.5
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7