N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase ID: 819813
• Molecular Formular: C16H19FN2O2S
• Molecular Mass: 322.3976632
• Monoisotopic Mass: 322.11512708
• SMILES: c1(oc(cc1)CCC(=O)NC[C@H]1NC[C@H](C1)F)c1sccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H19FN2O2S/c17-11-8-12(18-9-11)10-19-16(20)6-4-13-3-5-14(21-13)15-2-1-7-22-15/h1-3,5,7,11-12,18H,4,6,8-10H2,(H,19,20)/t11-,12-/m0/s1
• InChIKey: QCGPQFXCIYCMKF-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[5-(2-thienyl)-2-furyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4379522
• LogD (pH = 7.4): 0.08154329
• Log P: 1.5655652
• Molar Refractivity: 82.6954 cm^3
• Polarizability: 33.250336 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.13
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6