(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 537086
• Molecular Formular: C16H22F3N3O
• Molecular Mass: 329.3605896
• Monoisotopic Mass: 329.171497
• SMILES: c1(N2C[C@H]3[C@](CC2)(O)CCCC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CC[C@@]2([C@H](C1)CCCC2)O)(F)F
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)7-4-13-5-9-20-14(21-13)22-10-8-15(23)6-2-1-3-12(15)11-22/h5,9,12,23H,1-4,6-8,10-11H2/t12-,15-/m0/s1
• InChIKey: BSTQVOWGSAJUEJ-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.874382
• LogD (pH = 7.4): 2.8843973
• Log P: 2.8845265
• Molar Refractivity: 81.8013 cm^3
• Polarizability: 30.169327 Å^3
• Polar Surface Area: 49.25 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: 3.19
• LOG S: -4.33
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3