7-(2-methoxyethyl)-2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 469587
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-27-14-13-24-10-3-7-21(20(24)26)8-12-23(17-21)16-18-5-2-6-19(15-18)25-11-4-9-22-25/h2,4-6,9,11,15H,3,7-8,10,12-14,16-17H2,1H3
• InChIKey: NKSFGQIXAYOMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethyl)-2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-methoxyethyl)-2-{[3-(pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-methoxyethyl)-2-[3-(1H-pyrazol-1-yl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5162411
• LogD (pH = 7.4): -0.36700794
• Log P: 1.9053947
• Molar Refractivity: 106.6188 cm^3
• Polarizability: 41.470486 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -2.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5