N-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 832632
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: N1(C(=O)c2c(F)cccc2OC)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C17H23FN2O3/c1-4-6-12-9-20(10-14(12)19-11(2)21)17(22)16-13(18)7-5-8-15(16)23-3/h5,7-8,12,14H,4,6,9-10H2,1-3H3,(H,19,21)/t12-,14-/m0/s1
• InChIKey: IJCFDISDEMREPB-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-(2-fluoro-6-methoxybenzoyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5947944
• LogD (pH = 7.4): 1.5947944
• Log P: 1.5947945
• Molar Refractivity: 85.188 cm^3
• Polarizability: 32.452675 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.22
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5