(2S)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 216071
• Molecular Formular: C15H15N3O5
• Molecular Mass: 317.2967
• Monoisotopic Mass: 317.1011706
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N3O5/c19-12(17-7-3-6-11(17)14(21)22)8-18-13(20)9-4-1-2-5-10(9)16-15(18)23/h1-2,4-5,11H,3,6-8H2,(H,16,23)(H,21,22)/t11-/m0/s1
• InChIKey: AJQUINMOGWOZIL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271981
• PubChem CID: 6352967

CALCULATED PROPERTIES

• Acid pKa: 3.2176957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4259008
• LogD (pH = 7.4): -2.6075664
• Log P: 0.8347535
• Molar Refractivity: 79.7439 cm^3
• Polarizability: 29.526596 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds