N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 580224
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C(C)C)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H27FN2O3/c1-12(2)14-9-21(10-16(14)20-18(22)11-23-3)8-13-5-6-17(24-4)15(19)7-13/h5-7,12,14,16H,8-11H2,1-4H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: BYPJTKLKUIZSNK-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(3-fluoro-4-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.41955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37152752
• LogD (pH = 7.4): 1.3595011
• Log P: 1.9065276
• Molar Refractivity: 91.2599 cm^3
• Polarizability: 35.477406 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.18
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7