1-(2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 495806
• Molecular Formular: C21H25FN4O3
• Molecular Mass: 400.4466032
• Monoisotopic Mass: 400.1910689
• SMILES: n1(CC(=O)N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C21H25FN4O3/c22-17-5-2-1-4-16(17)12-24-10-3-8-21(14-24)9-11-25(15-21)20(29)13-26-19(28)7-6-18(27)23-26/h1-2,4-7H,3,8-15H2,(H,23,27)
• InChIKey: SOCCYNCPMPOINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-{2-[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.576007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9712642
• LogD (pH = 7.4): -0.20284589
• Log P: 0.54306567
• Molar Refractivity: 106.8589 cm^3
• Polarizability: 40.391773 Å^3
• Polar Surface Area: 72.96 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: 2.5
• LOG S: -2.09
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4