7-(2-hydroxyethyl)-2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 456078
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)16-11-15(14(3)25-16)17(23)21-8-6-19(12-21)5-4-7-20(9-10-22)18(19)24/h11,13,22H,4-10,12H2,1-3H3
• InChIKey: QYXJWYONXSAGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethyl)-2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-hydroxyethyl)-2-(5-isopropyl-2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-hydroxyethyl)-2-(5-isopropyl-2-methyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9599083
• LogD (pH = 7.4): 0.95990866
• Log P: 0.95990866
• Molar Refractivity: 95.6434 cm^3
• Polarizability: 36.077778 Å^3
• Polar Surface Area: 73.99 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: 1.48
• LOG S: -3.0
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4