(2S,4S)-4-amino-1-{2-[methyl(phenyl)amino]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 581542
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)CN(c2ccccc2)C)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CN(c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C14H19N3O3/c1-16(11-5-3-2-4-6-11)9-13(18)17-8-10(15)7-12(17)14(19)20/h2-6,10,12H,7-9,15H2,1H3,(H,19,20)/t10-,12-/m0/s1
• InChIKey: XYYQRSKEWJWJHB-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[methyl(phenyl)amino]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[methyl(phenyl)amino]acetyl}pyrrolidine-2-carboxylic acid
• Synonyms: N-methyl-N-phenylglycyl-(4S)-4-amino-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7460914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2278934
• LogD (pH = 7.4): -2.225918
• Log P: -2.223462
• Molar Refractivity: 74.5331 cm^3
• Polarizability: 28.744915 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.73
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 4