2-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 476035
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)20-6-4-19(5-7-20)14-26-12-3-10-24(23(26)28)11-13-25(17-24)15-21-8-9-22(16-27)29-21/h4-9,18,27H,3,10-17H2,1-2H3
• InChIKey: QMAUCPUHBWGOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[5-(hydroxymethyl)-2-furyl]methyl}-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16152892
• LogD (pH = 7.4): 1.4228023
• Log P: 3.0489318
• Molar Refractivity: 115.1013 cm^3
• Polarizability: 44.37538 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -3.9
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5