(2S,4R)-4-(dimethylamino)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 748802
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C/C=C/c1ccccc1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C16H22N2O2/c1-17(2)14-11-15(16(19)20)18(12-14)10-6-9-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3,(H,19,20)/b9-6+/t14-,15+/m1/s1
• InChIKey: XUEPEEARSROFBH-SIEMXDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8240182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9276678
• LogD (pH = 7.4): -0.5573199
• Log P: -0.5551109
• Molar Refractivity: 81.3349 cm^3
• Polarizability: 31.414469 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -5.37
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5