4,4,4-trifluoro-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]butanamide

• ChemBase ID: 401001
• Molecular Formular: C16H23F3N2O2
• Molecular Mass: 332.3612296
• Monoisotopic Mass: 332.17116265
• SMILES: N1(C[C@H](NC(=O)CCC(F)(F)F)[C@H](C1)CCC)Cc1occc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCC(F)(F)F)Cc1ccco1
• InChI: InChI=1S/C16H23F3N2O2/c1-2-4-12-9-21(10-13-5-3-8-23-13)11-14(12)20-15(22)6-7-16(17,18)19/h3,5,8,12,14H,2,4,6-7,9-11H2,1H3,(H,20,22)/t12-,14-/m0/s1
• InChIKey: FQDYICFGKRASOQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]butanamide
• Synonyms: 4,4,4-trifluoro-N-[(3R*,4S*)-1-(2-furylmethyl)-4-propyl-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.821874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.036185414
• LogD (pH = 7.4): 1.8095846
• Log P: 2.648681
• Molar Refractivity: 80.5814 cm^3
• Polarizability: 30.598946 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.79
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8