[(3R,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 625930
• Molecular Formular: C17H24F3N3O2
• Molecular Mass: 359.3865696
• Monoisotopic Mass: 359.18206168
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O2/c1-12-6-15(17(18,19)20)7-16(21-12)23-9-13(14(10-23)11-24)8-22-2-4-25-5-3-22/h6-7,13-14,24H,2-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: MJPBEVAKMQEPRH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.417403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4624833
• LogD (pH = 7.4): 1.0001596
• Log P: 1.3030388
• Molar Refractivity: 90.1537 cm^3
• Polarizability: 33.260666 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.83