(3S,4R)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 495161
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18(12-23-19(25)14-8-4-5-9-17(14)21-23)22-10-15(16(11-22)20(26)27)13-6-2-1-3-7-13/h1-9,15-16,21H,10-12H2,(H,26,27)/t15-,16+/m0/s1
• InChIKey: UUMRKFPXMVFTNL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9379668
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6587517
• LogD (pH = 7.4): -0.96637887
• Log P: 2.22805
• Molar Refractivity: 99.5494 cm^3
• Polarizability: 37.08312 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.57
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 4