(2S,4S)-4-[2-(1H-1,3-benzodiazol-2-yl)acetamido]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 525797
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)N[C@@H]1CN([C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C15H18N4O3/c1-19-8-9(6-12(19)15(21)22)16-14(20)7-13-17-10-4-2-3-5-11(10)18-13/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,17,18)(H,21,22)/t9-,12-/m0/s1
• InChIKey: UZFLVRFCEQMHRU-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-(1H-1,3-benzodiazol-2-yl)acetamido]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[2-(1H-1,3-benzodiazol-2-yl)acetamido]-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-[(1H-benzimidazol-2-ylacetyl)amino]-1-methyl-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4559888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5430715
• LogD (pH = 7.4): -2.3937435
• Log P: -2.388965
• Molar Refractivity: 78.8878 cm^3
• Polarizability: 31.89967 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.09
• LOG S: -4.71
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4