[(3aS,6aS)-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 816399
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H24N2O2S/c1-10(2)14-17-11(3)13(21-14)15(20)18-7-12-5-4-6-16(12,8-18)9-19/h10,12,19H,4-9H2,1-3H3/t12-,16+/m1/s1
• InChIKey: MSTYHJCHXJDEHI-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7741879
• LogD (pH = 7.4): 1.7742423
• Log P: 1.774243
• Molar Refractivity: 83.6117 cm^3
• Polarizability: 32.08324 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.17
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3