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

• ChemBase ID: 561350
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: n1c(scc1CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C13H21N3O2S/c1-14-13-15-10(7-19-13)6-16-4-8-2-11(17)12(18)3-9(8)5-16/h7-9,11-12,17-18H,2-6H2,1H3,(H,14,15)/t8-,9+,11-,12-/m0/s1
• InChIKey: LJANGZNAHRIJCA-QCMRWSPLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896519
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.252373
• LogD (pH = 7.4): -0.5523751
• Log P: -0.0885322
• Molar Refractivity: 75.869 cm^3
• Polarizability: 29.000645 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.99
• LOG S: 0.55
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3