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

• ChemBase ID: 656666
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N4O3/c23-17(12-6-7-15-16(8-12)20-21-19-15)22-9-13(14(10-22)18(24)25)11-4-2-1-3-5-11/h1-8,13-14H,9-10H2,(H,24,25)(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: DASNDTBCLZIQGK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9914477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3639617
• LogD (pH = 7.4): -1.3427479
• Log P: 1.8825009
• Molar Refractivity: 91.1234 cm^3
• Polarizability: 35.194664 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: 1.49
• LOG S: -2.92
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3