(3R,4R)-4-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol

• ChemBase ID: 546924
• Molecular Formular: C16H23F3N4O2
• Molecular Mass: 360.3746296
• Monoisotopic Mass: 360.17731066
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@@](CC1)(O)CC)O)N1CCCC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C16H23F3N4O2/c1-2-15(25)5-8-23(10-12(15)24)13-9-11(16(17,18)19)20-14(21-13)22-6-3-4-7-22/h9,12,24-25H,2-8,10H2,1H3/t12-,15-/m1/s1
• InChIKey: ACOBJUGJNAHJSV-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383321
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6254818
• LogD (pH = 7.4): 2.6392481
• Log P: 2.639427
• Molar Refractivity: 88.9653 cm^3
• Polarizability: 32.097916 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -4.77
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4