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

• ChemBase ID: 819228
• Molecular Formular: C16H24ClN3O2S
• Molecular Mass: 357.89866
• Monoisotopic Mass: 357.1277757
• SMILES: n1c(sc(c1Cl)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)N1CCCC1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C16H24ClN3O2S/c17-15-14(23-16(18-15)20-3-1-2-4-20)9-19-7-10-5-12(21)13(22)6-11(10)8-19/h10-13,21-22H,1-9H2/t10-,11+,12-,13-/m0/s1
• InChIKey: FUXZKMQTYVDFDO-RNJOBUHISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.897222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49343237
• LogD (pH = 7.4): 1.2471528
• Log P: 1.8277204
• Molar Refractivity: 93.8172 cm^3
• Polarizability: 35.77804 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -0.6