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

• ChemBase ID: 849283
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c(O)ccc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C20H28N2O4/c1-4-6-14(2)22-13-20(26-19(22)25)9-11-21(12-10-20)18(24)16-7-5-8-17(23)15(16)3/h5,7-8,14,23H,4,6,9-13H2,1-3H3
• InChIKey: HPHGQIMOCCOEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8467314
• LogD (pH = 7.4): 2.841117
• Log P: 2.8468037
• Molar Refractivity: 99.5108 cm^3
• Polarizability: 38.096252 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: 2.73
• LOG S: -3.58
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4