N-{[(2S,4S)-4-fluoro-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 740970
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)[C@@H](C[C@@H](C1)F)CNC(=O)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)C1CCN(CC1)Cc1ccco1)CNC(=O)C
• InChI: InChI=1S/C18H26FN3O3/c1-13(23)20-10-16-9-15(19)11-22(16)18(24)14-4-6-21(7-5-14)12-17-3-2-8-25-17/h2-3,8,14-16H,4-7,9-12H2,1H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: ONACEUWVPPLSEV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-2-yl]methyl}acetamide
• Synonyms: N-[((2S,4S)-4-fluoro-1-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}pyrrolidin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.749959
• LogD (pH = 7.4): -0.9761831
• Log P: -0.08076912
• Molar Refractivity: 91.2197 cm^3
• Polarizability: 35.2238 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.92
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5