4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 483508
• Molecular Formular: C16H24N4O5
• Molecular Mass: 352.38556
• Monoisotopic Mass: 352.17466989
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H24N4O5/c21-13-7-12(15(23)18-17-13)8-14(22)20-5-6-25-11-16(24,10-20)9-19-3-1-2-4-19/h7,24H,1-6,8-11H2,(H,17,21)(H,18,23)
• InChIKey: NOICEUZXQDNGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185326
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.795986
• LogD (pH = 7.4): -4.245959
• Log P: -2.829847
• Molar Refractivity: 89.3772 cm^3
• Polarizability: 34.371857 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.33
• LOG S: -0.89
• Polar Surface Area: 118.73 Å^2
• Rotatable Bonds: 4