4-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 673327
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1([C@H]2[C@@H](CN(C(=O)Cc3c(=O)[nH][nH]c(=O)c3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H19N3O4S/c1-9-3-5-24-15(9)11-2-4-19(8-12(11)20)14(22)7-10-6-13(21)17-18-16(10)23/h3,5-6,11-12,20H,2,4,7-8H2,1H3,(H,17,21)(H,18,23)/t11-,12-/m1/s1
• InChIKey: ZGUPWFZSEDYNIZ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.209707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.35313916
• LogD (pH = 7.4): -0.35372743
• Log P: -0.3531316
• Molar Refractivity: 88.9469 cm^3
• Polarizability: 33.66948 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.61
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 3