3-methyl-7-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 845895
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cn(nc1)c1ccc(cc1)C(C)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)18-5-7-19(8-6-18)25-13-17(11-22-25)12-24-10-4-9-21(15-24)14-23(3)20(26)27-21/h5-8,11,13,16H,4,9-10,12,14-15H2,1-3H3
• InChIKey: PGNPKZNLFXXEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1224016
• LogD (pH = 7.4): 2.8347898
• Log P: 3.3281085
• Molar Refractivity: 106.1989 cm^3
• Polarizability: 41.3897 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.54
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4