(3S,4R)-4-(2-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 790542
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H19N5O3/c1-12-6-2-3-7-13(12)16-10-25(11-17(16)20(27)28)19(26)15-9-5-4-8-14(15)18-21-23-24-22-18/h2-9,16-17H,10-11H2,1H3,(H,27,28)(H,21,22,23,24)/t16-,17+/m0/s1
• InChIKey: JZHVYFNSWMJWBG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8257387
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23529647
• LogD (pH = 7.4): -2.3400462
• Log P: 2.348446
• Molar Refractivity: 115.5267 cm^3
• Polarizability: 38.873188 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.26
• LOG S: -3.03
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 4