7-(oxan-4-yl)-2-(2-phenoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 321624
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C1(=O)C2(CN(CC2)CCOc2ccccc2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCOc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c24-20-21(9-4-11-23(20)18-7-14-25-15-8-18)10-12-22(17-21)13-16-26-19-5-2-1-3-6-19/h1-3,5-6,18H,4,7-17H2
• InChIKey: PXGMYLCYRAANIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxan-4-yl)-2-(2-phenoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(oxan-4-yl)-2-(2-phenoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2-phenoxyethyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.84
• Polar Surface Area: 42.01 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6140435
• LogD (pH = 7.4): -0.2635223
• Log P: 1.7473142
• Molar Refractivity: 101.6287 cm^3
• Polarizability: 39.86946 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5