6-amino-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]pyridine-2-carboxamide

• ChemBase ID: 733293
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2nc(N)ccc2)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cccc(n1)N
• InChI: InChI=1S/C11H15N3O4S/c1-18-9-6-19(16,17)5-8(9)14-11(15)7-3-2-4-10(12)13-7/h2-4,8-9H,5-6H2,1H3,(H2,12,13)(H,14,15)/t8-,9-/m1/s1
• InChIKey: GNOVWYMPTFAWHG-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: 6-amino-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]pyridine-2-carboxamide
• Synonyms: 6-amino-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2867525
• LogD (pH = 7.4): -1.2858248
• Log P: -1.2858129
• Molar Refractivity: 68.5038 cm^3
• Polarizability: 26.896711 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.08
• LOG S: -1.67
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 3