8-[(3,4-dichlorophenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 671260
• Molecular Formular: C14H15Cl2NO3
• Molecular Mass: 316.1798
• Monoisotopic Mass: 315.04289871
• SMILES: C1(=O)OC2(CCN(Cc3cc(c(cc3)Cl)Cl)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H15Cl2NO3/c15-11-2-1-10(7-12(11)16)8-17-5-3-14(4-6-17)9-19-13(18)20-14/h1-2,7H,3-6,8-9H2
• InChIKey: AMQKKNOIFCWMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,4-dichlorophenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(3,4-dichlorophenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-(3,4-dichlorobenzyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5224954
• LogD (pH = 7.4): 2.2933831
• Log P: 3.2534518
• Molar Refractivity: 76.6303 cm^3
• Polarizability: 30.431864 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.68
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2