(3aR,5S,6S,7aS)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 695799
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: n1c(sc2c1CCCC2)CN1C[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)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H24N2O2S/c19-13-5-10-7-18(8-11(10)6-14(13)20)9-16-17-12-3-1-2-4-15(12)21-16/h10-11,13-14,19-20H,1-9H2/t10-,11+,13-,14-/m0/s1
• InChIKey: NQYBMCJMIFXZHQ-XCCSTKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2745659
• LogD (pH = 7.4): 0.49092713
• Log P: 1.2047439
• Molar Refractivity: 83.0476 cm^3
• Polarizability: 32.479786 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -2.09
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2