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

• ChemBase ID: 688129
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H21N3O3/c1-13(2)8-17(9-14(13,3)20)12(19)7-5-10-4-6-11(18)16-15-10/h4,6,20H,5,7-9H2,1-3H3,(H,16,18)/t14-/m0/s1
• InChIKey: VGJWHOXQCAPTRM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Polarizability: 28.626125 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.502727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32127815
• LogD (pH = 7.4): -0.32157728
• Log P: -0.32127368
• Molar Refractivity: 75.2027 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.11