N-[(4-chlorophenyl)methyl]-3-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}propanamide

• ChemBase ID: 682579
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: C12(C(=O)NCCC2)CN(CCC(=O)NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H24ClN3O2/c19-15-4-2-14(3-5-15)12-21-16(23)6-10-22-11-8-18(13-22)7-1-9-20-17(18)24/h2-5H,1,6-13H2,(H,20,24)(H,21,23)
• InChIKey: XANRBEUDWJALSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-3-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}propanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-3-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}propanamide
• Synonyms: N-(4-chlorobenzyl)-3-(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.080268
• LogD (pH = 7.4): -1.1617602
• Log P: 1.3786497
• Molar Refractivity: 94.6246 cm^3
• Polarizability: 36.787838 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.4
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5