2-[4-(4-fluorophenyl)oxane-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 380142
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C2(c3ccc(cc3)F)CCOCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H27FN2O3/c1-23-11-2-7-20(18(23)25)8-12-24(15-20)19(26)21(9-13-27-14-10-21)16-3-5-17(22)6-4-16/h3-6H,2,7-15H2,1H3
• InChIKey: PDJJJSZEEXIDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)oxane-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)oxane-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6224984
• LogD (pH = 7.4): 1.6224989
• Log P: 1.6224989
• Molar Refractivity: 100.4353 cm^3
• Polarizability: 38.567787 Å^3
• Polar Surface Area: 49.85 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: 1.82
• LOG S: -3.48
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2