2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 344054
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC3(C(=O)NCCC3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H24N4O3/c1-13-3-4-14(11-15(13)23-10-8-21-18(23)26)16(24)22-9-6-19(12-22)5-2-7-20-17(19)25/h3-4,11H,2,5-10,12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: PXGRRTLLBOPDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3332744
• LogD (pH = 7.4): 0.3332745
• Log P: 0.33327463
• Molar Refractivity: 97.2705 cm^3
• Polarizability: 36.58029 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.72
• LOG S: -1.64
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2