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

• ChemBase ID: 617580
• Molecular Formular: C18H15FN4O3
• Molecular Mass: 354.3351032
• Monoisotopic Mass: 354.11281858
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H15FN4O3/c19-12-3-1-2-10(6-12)13-8-23(9-14(13)18(25)26)17(24)11-4-5-15-16(7-11)21-22-20-15/h1-7,13-14H,8-9H2,(H,25,26)(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: IDLKTVINXJUFRO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9409845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4581333
• LogD (pH = 7.4): -1.2280302
• Log P: 2.0252028
• Molar Refractivity: 91.3398 cm^3
• Polarizability: 34.900955 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: 1.54
• LOG S: -3.1
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3