(3aR,5S,6S,7aS)-2-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 343418
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)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)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H24N2O3S/c20-13-6-10-8-19(9-11(10)7-14(13)21)17(22)16-4-3-15(23-16)12-2-1-5-18-12/h3-4,10-14,18,20-21H,1-2,5-9H2/t10-,11+,12?,13-,14-/m0/s1
• InChIKey: HNBFUHDRJZKOMO-AEBFUODCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897214
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.723352
• LogD (pH = 7.4): -1.5810276
• Log P: 0.44000483
• Molar Refractivity: 88.978 cm^3
• Polarizability: 34.55218 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -2.46
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2