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

• ChemBase ID: 651800
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]2[C@@](C1)(CO)CCC2
• InChI: InChI=1S/C15H22N2O2S/c1-2-4-13-16-12(8-20-13)14(19)17-7-11-5-3-6-15(11,9-17)10-18/h8,11,18H,2-7,9-10H2,1H3/t11-,15+/m1/s1
• InChIKey: RYOFODJQCRICSV-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(2-propyl-1,3-thiazole-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(2-propyl-1,3-thiazole-4-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(2-propyl-1,3-thiazol-4-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): 1.797864
• LogD (pH = 7.4): 1.7978661
• Log P: 1.7978661
• Molar Refractivity: 78.8906 cm^3
• Polarizability: 30.326706 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -1.83
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4