N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-3-carboxamide

• ChemBase ID: 449788
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4c(OC)cccc4)CC3)CC2)cocc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccoc1
• InChI: InChI=1S/C22H28N2O4/c1-26-20-5-3-2-4-17(20)15-24-11-9-22(10-12-24)8-6-19(28-22)14-23-21(25)18-7-13-27-16-18/h2-5,7,13,16,19H,6,8-12,14-15H2,1H3,(H,23,25)
• InChIKey: FZARBNWQENJUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-3-carboxamide
• IUPAC Traditional name: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-3-carboxamide
• Synonyms: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82336366
• LogD (pH = 7.4): 0.9098701
• Log P: 2.1237733
• Molar Refractivity: 107.2177 cm^3
• Polarizability: 41.322758 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -4.2
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5