3-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 527288
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CCNC(=O)CC2)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-27-18-3-4-19(25-12-2-10-23-25)17(15-18)16-24-13-8-21(9-14-24)6-5-20(26)22-11-7-21/h2-4,10,12,15H,5-9,11,13-14,16H2,1H3,(H,22,26)
• InChIKey: ZJOLZYJWZUOHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97876036
• LogD (pH = 7.4): 0.7886553
• Log P: 1.7923183
• Molar Refractivity: 106.446 cm^3
• Polarizability: 41.45224 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.68
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4