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

• ChemBase ID: 846385
• 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)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C27H30FN5O3/c1-36-16-15-32-25(34)27(33(26(32)35)18-20-5-3-2-4-6-20)11-13-31(14-12-27)19-22-17-29-30-24(22)21-7-9-23(28)10-8-21/h2-10,17H,11-16,18-19H2,1H3,(H,29,30)
• InChIKey: JTOYDCGAEMETNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxyethyl)-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): 0.15906517
• LogD (pH = 7.4): 1.8835381
• Log P: 3.1340172
• Molar Refractivity: 135.2671 cm^3
• Polarizability: 52.602608 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -4.71
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 7