8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 511587
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H23N3O4/c25-18-7-6-17(14-22-18)19(26)23-12-9-21(10-13-23)15-24(20(27)28-21)11-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,22,25)
• InChIKey: YJRIXPMBERJLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(6-oxo-1H-pyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7306908
• LogD (pH = 7.4): 0.730445
• Log P: 0.730695
• Molar Refractivity: 104.2942 cm^3
• Polarizability: 39.62704 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.8
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4