2-(3-fluorophenoxymethyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 326598
• Molecular Formular: C19H18FN5O3
• Molecular Mass: 383.3763232
• Monoisotopic Mass: 383.13936768
• SMILES: C12(N=C(NC1=O)COc1cc(F)ccc1)CCN(C(=O)c1cnncc1)CC2
• Canonical SMILES: Fc1cccc(c1)OCC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1ccnnc1
• InChI: InChI=1S/C19H18FN5O3/c20-14-2-1-3-15(10-14)28-12-16-23-18(27)19(24-16)5-8-25(9-6-19)17(26)13-4-7-21-22-11-13/h1-4,7,10-11H,5-6,8-9,12H2,(H,23,24,27)
• InChIKey: AIQSZSROMUULTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-[(3-fluorophenoxy)methyl]-8-(pyridazin-4-ylcarbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6951065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3060204
• LogD (pH = 7.4): -0.3058326
• Log P: -0.30582824
• Molar Refractivity: 98.744 cm^3
• Polarizability: 36.650314 Å^3
• Polar Surface Area: 96.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.77
• LOG S: -1.79
• Polar Surface Area: 96.78 Å^2
• Rotatable Bonds: 4