N-[1-(2-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

• ChemBase ID: 581549
• Molecular Formular: C28H32FN5O2
• Molecular Mass: 489.5843832
• Monoisotopic Mass: 489.25400351
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCCN(C2)Cc1ccccc1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C28H32FN5O2/c29-25-11-5-4-10-24(25)27(36)31-23-16-30-34(18-23)19-26(35)33-15-7-13-28(21-33)12-6-14-32(20-28)17-22-8-2-1-3-9-22/h1-5,8-11,16,18H,6-7,12-15,17,19-21H2,(H,31,36)
• InChIKey: WVELHMKUCMGRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
• IUPAC Traditional name: N-[1-(2-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)pyrazol-4-yl]-2-fluorobenzamide
• Synonyms: N-{1-[2-(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.051831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25980318
• LogD (pH = 7.4): 1.8435367
• Log P: 3.4709096
• Molar Refractivity: 150.4067 cm^3
• Polarizability: 52.372887 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -5.17
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6