(2S,4S)-4-amino-1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 511253
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C14H19N3O3/c1-16(2)11-5-3-4-9(6-11)13(18)17-8-10(15)7-12(17)14(19)20/h3-6,10,12H,7-8,15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1
• InChIKey: ZKEMPSRHVVWDIP-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[3-(dimethylamino)benzoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.910299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0737507
• LogD (pH = 7.4): -2.046715
• Log P: -2.0447605
• Molar Refractivity: 75.7047 cm^3
• Polarizability: 28.531975 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -1.88
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 3