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

• ChemBase ID: 589338
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-12-6-2-3-7-13(12)15-10-23(11-16(15)20(25)26)19(24)18-14-8-4-5-9-17(14)21-22-18/h2-9,15-16H,10-11H2,1H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
• InChIKey: QDFHKHBIXJMISW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2311983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4875795
• LogD (pH = 7.4): -0.23586716
• Log P: 2.776798
• Molar Refractivity: 97.8076 cm^3
• Polarizability: 37.83022 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: 1.79
• LOG S: -3.28
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3