8-(2-hydroxy-3-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 519036
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c(ccc1)C)O)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C20H28N2O4/c1-4-6-15(3)22-13-20(26-19(22)25)9-11-21(12-10-20)18(24)16-8-5-7-14(2)17(16)23/h5,7-8,15,23H,4,6,9-13H2,1-3H3
• InChIKey: JZHZAFUQQVMZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-hydroxy-3-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-hydroxy-3-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(2-hydroxy-3-methylbenzoyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.551697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4964209
• LogD (pH = 7.4): 3.4674165
• Log P: 3.4968038
• Molar Refractivity: 99.5108 cm^3
• Polarizability: 38.09741 Å^3
• Polar Surface Area: 70.08 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: 3.08
• LOG S: -3.88
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4