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

• ChemBase ID: 327151
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-11-4-2-3-5-13(11)14-9-23(10-15(14)19(25)26)18(24)12-6-7-16-17(8-12)21-22-20-16/h2-8,14-15H,9-10H2,1H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: NBPJTYJCQBDSBB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0696197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95232224
• LogD (pH = 7.4): -0.7831524
• Log P: 2.3959222
• Molar Refractivity: 96.1646 cm^3
• Polarizability: 36.95702 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.42
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3