N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 762401
• Molecular Formular: C15H21F3N2O2
• Molecular Mass: 318.3346496
• Monoisotopic Mass: 318.15551258
• SMILES: [C@@H]1(NC(=O)c2occc2)[C@H](CN(C1)CCC(F)(F)F)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccco1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H21F3N2O2/c1-10(2)11-8-20(6-5-15(16,17)18)9-12(11)19-14(21)13-4-3-7-22-13/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,19,21)/t11-,12+/m1/s1
• InChIKey: OTPVITQKDVRBNV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08880514
• LogD (pH = 7.4): 1.6550814
• Log P: 2.220368
• Molar Refractivity: 76.4776 cm^3
• Polarizability: 28.597012 Å^3
• Polar Surface Area: 45.48 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: 2.64
• LOG S: -3.78
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6