(3S,4S)-4-cyclopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 558629
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-9-18-14-5-4-11(6-15(14)19-9)16(21)20-7-12(10-2-3-10)13(8-20)17(22)23/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,18,19)(H,22,23)/t12-,13+/m0/s1
• InChIKey: VCTHLKQQUPVHHZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9949892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47060847
• LogD (pH = 7.4): -1.9191654
• Log P: -0.29757744
• Molar Refractivity: 83.7269 cm^3
• Polarizability: 33.035397 Å^3
• Polar Surface Area: 86.29 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: 0.25
• LOG S: -3.01
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3