1,5-dimethyl (2S)-2-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}pentanedioate

• ChemBase ID: 354502
• Molecular Formular: C21H25FN4O6
• Molecular Mass: 448.4448032
• Monoisotopic Mass: 448.17581276
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)N[C@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C)CCC(=O)OC
• InChI: InChI=1S/C21H25FN4O6/c1-26(12-14-4-6-15(22)7-5-14)17-9-10-19(25-24-17)32-13-18(27)23-16(21(29)31-3)8-11-20(28)30-2/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,23,27)/t16-/m0/s1
• InChIKey: QTARJZHYUVCERG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}pentanedioate
• Synonyms: dimethyl N-[({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetyl]-L-glutamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.535024
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6617744
• LogD (pH = 7.4): 1.6623322
• Log P: 1.6623678
• Molar Refractivity: 113.8228 cm^3
• Polarizability: 42.795216 Å^3
• Polar Surface Area: 119.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.87
• LOG S: -5.08
• Polar Surface Area: 119.95 Å^2
• Rotatable Bonds: 11