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

• ChemBase ID: 500089
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-12-5-3-4-6-15(12)16-10-24(11-17(16)21(26)27)20(25)14-7-8-18-19(9-14)23-13(2)22-18/h3-9,16-17H,10-11H2,1-2H3,(H,22,23)(H,26,27)/t16-,17+/m0/s1
• InChIKey: WRCHPDITFAYTHD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.122044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9885342
• LogD (pH = 7.4): -0.47981402
• Log P: 1.1548326
• Molar Refractivity: 101.5157 cm^3
• Polarizability: 39.58549 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: 1.74
• LOG S: -3.34
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3