(2S)-4-hydroxy-1-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 219413
• Molecular Formular: C15H15N3O5
• Molecular Mass: 317.2967
• Monoisotopic Mass: 317.1011706
• SMILES: N1(C(=O)Cc2n[nH]c(=O)c3c2cccc3)[C@H](C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN([C@@H](C1)C(=O)O)C(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H15N3O5/c19-8-5-12(15(22)23)18(7-8)13(20)6-11-9-3-1-2-4-10(9)14(21)17-16-11/h1-4,8,12,19H,5-7H2,(H,17,21)(H,22,23)/t8?,12-/m0/s1
• InChIKey: GNIQROQYKATZJE-MYIOLCAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-1-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164275323
• PubChem CID: 16409316

CALCULATED PROPERTIES

• Acid pKa: 3.274485
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8913317
• LogD (pH = 7.4): -4.11576
• Log P: -0.6842885
• Molar Refractivity: 78.6448 cm^3
• Polarizability: 29.654451 Å^3
• Polar Surface Area: 119.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds