1-{2-[(naphthalen-1-yl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 648030
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCC(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C18H18N2O4/c21-16(8-9-20-11-13(18(23)24)10-17(20)22)19-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,19,21)(H,23,24)
• InChIKey: QCMKMZRTVKCCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(naphthalen-1-yl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(naphthalen-1-yl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[3-(1-naphthylamino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0018377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34622467
• LogD (pH = 7.4): -1.9965223
• Log P: 1.1614934
• Molar Refractivity: 88.752 cm^3
• Polarizability: 34.751984 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.66
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5