N-(furan-2-ylmethyl)-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 627561
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NCc2occc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H27N3O4/c1-28-18-6-2-5-17(13-18)15-24-10-4-8-22(20(24)26)9-11-25(16-22)21(27)23-14-19-7-3-12-29-19/h2-3,5-7,12-13H,4,8-11,14-16H2,1H3,(H,23,27)
• InChIKey: NLZFDSIEKDJWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-(2-furylmethyl)-7-(3-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6106248
• LogD (pH = 7.4): 1.6106249
• Log P: 1.610625
• Molar Refractivity: 108.5249 cm^3
• Polarizability: 41.676575 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -4.38
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4