[(3aS,6aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 498394
• Molecular Formular: C15H20F3N3O
• Molecular Mass: 315.3340096
• Monoisotopic Mass: 315.15584694
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c16-15(17,18)6-3-12-4-7-19-13(20-12)21-8-11-2-1-5-14(11,9-21)10-22/h4,7,11,22H,1-3,5-6,8-10H2/t11-,14+/m1/s1
• InChIKey: TYHOYWYZZFYUSF-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5069811
• LogD (pH = 7.4): 2.5168893
• Log P: 2.5170171
• Molar Refractivity: 77.1554 cm^3
• Polarizability: 28.356733 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.46
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4