3-hydroxy-N-[(3R,4S)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]propanamide

• ChemBase ID: 550443
• Molecular Formular: C16H22F3N3O2
• Molecular Mass: 345.3599896
• Monoisotopic Mass: 345.16641162
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@@H]([C@H](C1)CCC)NC(=O)CCO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCO)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-2-4-11-9-22(10-12(11)20-15(24)7-8-23)14-6-3-5-13(21-14)16(17,18)19/h3,5-6,11-12,23H,2,4,7-10H2,1H3,(H,20,24)/t11-,12-/m0/s1
• InChIKey: XECDBCZDDHFKBA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[(3R,4S)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-hydroxy-N-[(3R,4S)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]propanamide
• Synonyms: 3-hydroxy-N-{(3R*,4S*)-4-propyl-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.479274
• LogD (pH = 7.4): 2.4800537
• Log P: 2.480064
• Molar Refractivity: 84.2251 cm^3
• Polarizability: 31.26228 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.14
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7