N-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase ID: 414109
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H24N2O4S/c1-17(2,18-15(22)14-4-3-5-24-14)16(23)19-8-10-6-12(20)13(21)7-11(10)9-19/h3-5,10-13,20-21H,6-9H2,1-2H3,(H,18,22)/t10-,11+,12+,13-
• InChIKey: FMBGBXMHMAAJAI-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• Synonyms: N-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1,1-dimethyl-2-oxoethyl}-2-thiophenecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.1798989
• LogD (pH = 7.4): 0.17989874
• Log P: 0.17989892
• Molar Refractivity: 90.7454 cm^3
• Polarizability: 35.014713 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.759298
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.14
• LOG S: -3.2
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3