(3R,4R)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 407599
• Molecular Formular: C16H21F3N2O
• Molecular Mass: 314.3459496
• Monoisotopic Mass: 314.16059796
• SMILES: [C@]1([C@@H](CN(C1)Cc1cnc(C(F)(F)F)cc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-11-8-21(10-15(11,22)13-3-2-4-13)9-12-5-6-14(20-7-12)16(17,18)19/h5-7,11,13,22H,2-4,8-10H2,1H3/t11-,15+/m1/s1
• InChIKey: ICTPAZRCAHICJD-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28778633
• LogD (pH = 7.4): 1.3583628
• Log P: 2.847007
• Molar Refractivity: 77.7534 cm^3
• Polarizability: 29.588856 Å^3
• Polar Surface Area: 36.36 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: 2.24
• LOG S: -2.4
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4