3-hexyl-8-(2-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 528276
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(O)cccc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1O
• InChI: InChI=1S/C20H28N2O4/c1-2-3-4-7-12-22-15-20(26-19(22)25)10-13-21(14-11-20)18(24)16-8-5-6-9-17(16)23/h5-6,8-9,23H,2-4,7,10-15H2,1H3
• InChIKey: QCYSTDGIOVELPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-(2-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-(2-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-(2-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.176027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4550364
• LogD (pH = 7.4): 3.3892157
• Log P: 3.4559445
• Molar Refractivity: 99.2528 cm^3
• Polarizability: 38.17176 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.1
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6