6-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 586053
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C14H21N3O4/c1-2-14(21)7-8-17(9-11(14)18)13(20)6-4-10-3-5-12(19)16-15-10/h3,5,11,18,21H,2,4,6-9H2,1H3,(H,16,19)/t11-,14-/m1/s1
• InChIKey: DAQFQXABACHRMJ-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.50225
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4007654
• LogD (pH = 7.4): -1.4010653
• Log P: -1.4007614
• Molar Refractivity: 76.9299 cm^3
• Polarizability: 29.289928 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.11
• LOG S: -1.72
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4