(3S,4S)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 790825
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cc2nc([nH]c2cc1)C)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-12-22-17-6-5-13(8-18(17)23-12)9-19(25)24-10-14(15(11-24)20(26)27)16-4-2-3-7-21-16/h2-8,14-15H,9-11H2,1H3,(H,22,23)(H,26,27)/t14-,15-/m1/s1
• InChIKey: WMEINIQFEOTXLX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8634477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7187125
• LogD (pH = 7.4): -1.7196175
• Log P: -0.73285997
• Molar Refractivity: 97.8941 cm^3
• Polarizability: 38.978558 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -1.23
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4