(2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 616874
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)11-24-15-7-5-13(6-8-15)17(21)20-10-14(19(3)4)9-16(20)18(22)23/h5-8,14,16H,1,9-11H2,2-4H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: KGGDCZXYRYHHCW-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1542802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98719406
• LogD (pH = 7.4): -0.9972883
• Log P: -0.98641366
• Molar Refractivity: 91.2533 cm^3
• Polarizability: 35.17526 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.08
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6