4-(2-phenylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 751448
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(N1CC2(OCC1)CNCCOC2)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C21H24N2O3/c24-20(19-9-5-4-8-18(19)17-6-2-1-3-7-17)23-11-13-26-21(15-23)14-22-10-12-25-16-21/h1-9,22H,10-16H2
• InChIKey: JSTMFKKUWMTHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(2-phenylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-(biphenyl-2-ylcarbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9242048
• LogD (pH = 7.4): 0.5669175
• Log P: 2.100595
• Molar Refractivity: 100.4992 cm^3
• Polarizability: 40.3036 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.7
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2