N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 503012
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCc1cc(F)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O2/c1-12(2)16-10-21(11-17(16)20-13(3)22)18(23)8-7-14-5-4-6-15(19)9-14/h4-6,9,12,16-17H,7-8,10-11H2,1-3H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: YMRXQZQTCHXBFK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.01965
• LogD (pH = 7.4): 2.0196502
• Log P: 2.0196502
• Molar Refractivity: 87.3248 cm^3
• Polarizability: 33.784298 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5