8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 715684
• Molecular Formular: C27H30FN5O3
• Molecular Mass: 491.5572032
• Monoisotopic Mass: 491.23326807
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C27H30FN5O3/c1-31-25(34)27(33(26(31)35)14-11-19-3-9-23(36-2)10-4-19)12-15-32(16-13-27)18-21-17-29-30-24(21)20-5-7-22(28)8-6-20/h3-10,17H,11-16,18H2,1-2H3,(H,29,30)
• InChIKey: ZZOBCXXBOQJBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5013895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34744892
• LogD (pH = 7.4): 2.0753558
• Log P: 3.3119826
• Molar Refractivity: 135.4418 cm^3
• Polarizability: 52.587803 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -5.07
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6