(2S,4S,5R)-4-(butylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 711798
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCCC)(C(=O)O)CC)C
• Canonical SMILES: CCCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-5-7-12-21-18(23)16-13-20(6-2,19(24)25)22(3)17(16)14-8-10-15(26-4)11-9-14/h8-11,16-17H,5-7,12-13H2,1-4H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: PTSMGAKZLQQGAZ-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-(butylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-(butylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-[(butylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3726239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25632638
• LogD (pH = 7.4): 0.2556109
• Log P: 0.2563243
• Molar Refractivity: 100.0207 cm^3
• Polarizability: 39.306797 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -6.3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8