(3S,4S)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 529896
• Molecular Formular: C20H20F3N5O2
• Molecular Mass: 419.4003096
• Monoisotopic Mass: 419.15690957
• SMILES: n1c(noc1c1cnc(N2C[C@@H]([C@H](C2)O)N(C)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N5O2/c1-27(2)15-10-28(11-16(15)29)17-7-6-13(9-24-17)19-25-18(26-30-19)12-4-3-5-14(8-12)20(21,22)23/h3-9,15-16,29H,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: GREAPTIRAPNZAB-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9942324
• LogD (pH = 7.4): 2.778241
• Log P: 3.9304724
• Molar Refractivity: 127.4285 cm^3
• Polarizability: 39.74985 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -3.79
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5