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

• ChemBase ID: 321289
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(n3nccc3)cccc1)CCC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCCN(C2)Cc2ccccc2n2cccn2)CCC1=O)C
• InChI: InChI=1S/C22H30N4O/c1-18(2)25-17-22(11-9-21(25)27)10-5-13-24(16-22)15-19-7-3-4-8-20(19)26-14-6-12-23-26/h3-4,6-8,12,14,18H,5,9-11,13,15-17H2,1-2H3
• InChIKey: UJPKEVDTPKDAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.39076403
• LogD (pH = 7.4): 1.198813
• Log P: 2.8142948
• Molar Refractivity: 109.1379 cm^3
• Polarizability: 42.63656 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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