(2S,4S)-1-methyl-4-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamido]pyrrolidine-2-carboxylic acid

• ChemBase ID: 349718
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: O=C(N[C@@H]1CN([C@@H](C1)C(=O)O)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N4O4/c1-19-9-10(8-13(19)15(22)23)17-14(21)6-7-20-12-5-3-2-4-11(12)18-16(20)24/h2-5,10,13H,6-9H2,1H3,(H,17,21)(H,18,24)(H,22,23)/t10-,13-/m0/s1
• InChIKey: OETVXCFTKOQUNO-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-methyl-4-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamido]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-methyl-4-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamido]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-1-methyl-4-{[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3572835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.748423
• LogD (pH = 7.4): -2.762802
• Log P: -2.7483509
• Molar Refractivity: 87.0292 cm^3
• Polarizability: 32.934235 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.53
• LOG S: -4.55
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 5