[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 679384
• Molecular Formular: C15H21ClF3N3O
• Molecular Mass: 351.7949496
• Monoisotopic Mass: 351.13252465
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H21ClF3N3O/c1-3-21(2)6-10-7-22(8-11(10)9-23)14-13(16)4-12(5-20-14)15(17,18)19/h4-5,10-11,23H,3,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: QNFVCIJOWADJPP-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0556707
• LogD (pH = 7.4): 0.17731635
• Log P: 2.3510218
• Molar Refractivity: 86.0411 cm^3
• Polarizability: 31.62341 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.64
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6