N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 509696
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c2NCCCc2ccc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C18H23N3O2/c22-16-9-12(11-21(16)14-6-7-14)10-20-18(23)15-5-1-3-13-4-2-8-19-17(13)15/h1,3,5,12,14,19H,2,4,6-11H2,(H,20,23)
• InChIKey: PLRYCWDPVWMWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2513614
• LogD (pH = 7.4): 1.2528379
• Log P: 1.2528567
• Molar Refractivity: 90.5435 cm^3
• Polarizability: 33.511456 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.82
• LOG S: -3.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4