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

• ChemBase ID: 733645
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)N[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C15H16N4O4/c20-13(18-10-5-12(15(22)23)16-7-10)8-19-14(21)11-4-2-1-3-9(11)6-17-19/h1-4,6,10,12,16H,5,7-8H2,(H,18,20)(H,22,23)/t10-,12-/m0/s1
• InChIKey: FDCIIJONUGTSRU-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[2-(1-oxophthalazin-2-yl)acetamido]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[(1-oxo-2(1H)-phthalazinyl)acetyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1788093
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0894732
• LogD (pH = 7.4): -3.0898192
• Log P: -3.0894716
• Molar Refractivity: 80.9986 cm^3
• Polarizability: 30.505098 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.34
• LOG S: -3.74
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 4