4,4,4-trifluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]butanamide

• ChemBase ID: 746297
• Molecular Formular: C14H25F3N2O2
• Molecular Mass: 310.3557096
• Monoisotopic Mass: 310.18681271
• SMILES: [C@H]1([C@H](CN(C1)CCCO)C(C)C)NC(=O)CCC(F)(F)F
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)NC(=O)CCC(F)(F)F)C(C)C
• InChI: InChI=1S/C14H25F3N2O2/c1-10(2)11-8-19(6-3-7-20)9-12(11)18-13(21)4-5-14(15,16)17/h10-12,20H,3-9H2,1-2H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: AUCYHZDWZVEXRY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]butanamide
• Synonyms: 4,4,4-trifluoro-N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1216516
• LogD (pH = 7.4): -0.5257026
• Log P: 1.0762693
• Molar Refractivity: 74.6832 cm^3
• Polarizability: 28.468435 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -2.18
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8