8-(oxan-3-yl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 664746
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1COCCC1)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C1CCCOC1
• InChI: InChI=1S/C20H28N2O3/c23-19-22(11-8-17-5-2-1-3-6-17)16-20(25-19)9-12-21(13-10-20)18-7-4-14-24-15-18/h1-3,5-6,18H,4,7-16H2
• InChIKey: WTHYVDCNIJPIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(oxan-3-yl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(oxan-3-yl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-phenylethyl)-8-(tetrahydro-2H-pyran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.71103966
• LogD (pH = 7.4): 1.0188315
• Log P: 2.2471282
• Molar Refractivity: 96.8769 cm^3
• Polarizability: 38.042843 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.19
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4