(3S,4S)-4-(propan-2-yloxy)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 517398
• Molecular Formular: C14H20F3N3O2
• Molecular Mass: 319.3227096
• Monoisotopic Mass: 319.15076156
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H20F3N3O2/c1-9(2)22-12-8-20(7-11(12)21)13-18-6-4-10(19-13)3-5-14(15,16)17/h4,6,9,11-12,21H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: LBCJRXAEODGGKG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yloxy)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2784624
• LogD (pH = 7.4): 2.2874007
• Log P: 2.287516
• Molar Refractivity: 75.5742 cm^3
• Polarizability: 28.01253 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.82
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5