3-(naphthalene-1-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 567032
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C(=O)(N1CCC2(CCN(C3CCOCC3)CC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1CCC2(CC1)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C25H32N2O2/c28-24(23-7-3-5-20-4-1-2-6-22(20)23)27-16-12-25(13-17-27)10-14-26(15-11-25)21-8-18-29-19-9-21/h1-7,21H,8-19H2
• InChIKey: RPLUAXVFSVASJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(naphthalene-1-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(1-naphthoyl)-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38678417
• LogD (pH = 7.4): 1.1023569
• Log P: 2.9024372
• Molar Refractivity: 117.5461 cm^3
• Polarizability: 46.51828 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.54
• LOG S: -5.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2