8-[(3,5-dichloropyridin-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 718232
• Molecular Formular: C13H14Cl2N2O3
• Molecular Mass: 317.16786
• Monoisotopic Mass: 316.03814768
• SMILES: c1(CN2CCC3(OC(=O)OC3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C13H14Cl2N2O3/c14-10-5-16-6-11(15)9(10)7-17-3-1-13(2-4-17)8-19-12(18)20-13/h5-6H,1-4,7-8H2
• InChIKey: QQOTVABYJKKAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dichloropyridin-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(3,5-dichloropyridin-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[(3,5-dichloropyridin-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59423304
• LogD (pH = 7.4): 1.1798848
• Log P: 2.0357795
• Molar Refractivity: 74.4734 cm^3
• Polarizability: 29.600471 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -1.95
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2