7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 416930
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-9-15(2)24(22-14)11-16-5-3-6-17(10-16)18(25)23-8-4-7-20(13-23)12-21-19(26)27-20/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,21,26)
• InChIKey: VVXHRTNNCXMXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.767073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6106969
• LogD (pH = 7.4): 1.6134286
• Log P: 1.6134652
• Molar Refractivity: 112.336 cm^3
• Polarizability: 38.210854 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.79