3-methyl-7-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 591803
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C16H22N2O4/c1-10(2)13-7-12(11(3)21-13)14(19)18-6-5-16(9-18)8-17(4)15(20)22-16/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: HZTFHOXKUVREPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-(5-isopropyl-2-methylfuran-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-(5-isopropyl-2-methyl-3-furoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2633772
• LogD (pH = 7.4): 1.2633773
• Log P: 1.2633773
• Molar Refractivity: 81.1393 cm^3
• Polarizability: 30.655317 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -2.76
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2