2-(propan-2-yl)-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 531070
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(n3nccc3)cc1)CCC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCCN(C2)Cc2ccc(cc2)n2cccn2)CCC1=O)C
• InChI: InChI=1S/C22H30N4O/c1-18(2)25-17-22(11-9-21(25)27)10-3-13-24(16-22)15-19-5-7-20(8-6-19)26-14-4-12-23-26/h4-8,12,14,18H,3,9-11,13,15-17H2,1-2H3
• InChIKey: XRUHEFCHBSKAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-8-{[4-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-8-[4-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.32

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34323224
• LogD (pH = 7.4): 1.286671
• Log P: 2.8142948
• Molar Refractivity: 109.1379 cm^3
• Polarizability: 42.635235 Å^3
• Polar Surface Area: 41.37 Å^2