1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 795495
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)cc(n(c1=O)CC)C)[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C16H24N2O6S/c1-4-17-11(3)7-10(2)14(15(17)21)16(22)18(5-6-19)12-8-25(23,24)9-13(12)20/h7,12-13,19-20H,4-6,8-9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JRGZKANRBVPNTR-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 1-ethyl-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688742
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.329882
• LogD (pH = 7.4): -2.3298807
• Log P: -2.3298805
• Molar Refractivity: 93.0084 cm^3
• Polarizability: 36.229355 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.94
• LOG S: -1.57
• Polar Surface Area: 116.91 Å^2
• Rotatable Bonds: 5