(3aR,5R,6S,7aS)-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 820022
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1scc(c1)CN(C)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H26N2O2S/c1-17(2)6-11-3-14(21-10-11)9-18-7-12-4-15(19)16(20)5-13(12)8-18/h3,10,12-13,15-16,19-20H,4-9H2,1-2H3/t12-,13+,15+,16-
• InChIKey: JUKYJJSAYOILQZ-UPUJQMMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-({4-[(dimethylamino)methyl]-2-thienyl}methyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -0.53

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.89723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.76639
• LogD (pH = 7.4): -1.5206728
• Log P: 0.86845315
• Molar Refractivity: 86.9483 cm^3
• Polarizability: 33.909996 Å^3
• Polar Surface Area: 46.94 Å^2