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

• ChemBase ID: 573810
• Molecular Formular: C16H23F3N2O2
• Molecular Mass: 332.3612296
• Monoisotopic Mass: 332.17116265
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCC(F)(F)F)C(C)C)cocc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cocc1)CCCC(F)(F)F)C
• InChI: InChI=1S/C16H23F3N2O2/c1-11(2)13-8-21(6-3-5-16(17,18)19)9-14(13)20-15(22)12-4-7-23-10-12/h4,7,10-11,13-14H,3,5-6,8-9H2,1-2H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: XBGBMFFDAVBGDE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10522394
• LogD (pH = 7.4): 1.8722278
• Log P: 2.879626
• Molar Refractivity: 81.3551 cm^3
• Polarizability: 30.405619 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.01
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7