N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase ID: 495422
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H26N4O2/c1-15-20(19-7-8-23-10-18(19)11-24-15)12-25-21(27)14-26-13-17(9-22(26)28)16-5-3-2-4-6-16/h2-6,11,17,23H,7-10,12-14H2,1H3,(H,25,27)
• InChIKey: IXKDDLNFQSLTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7548816
• LogD (pH = 7.4): -1.2226439
• Log P: 0.27396852
• Molar Refractivity: 108.1295 cm^3
• Polarizability: 41.60188 Å^3
• Polar Surface Area: 74.33 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: 0.23
• LOG S: -2.17
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5