5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 381432
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CCC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-14-19(16-26(21)15-17-7-9-23-10-8-17)22(28)24-11-13-25-12-3-5-18-4-1-2-6-20(18)25/h1-2,4,6-10,19H,3,5,11-16H2,(H,24,28)
• InChIKey: UGTRINYCEFTOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1839865
• LogD (pH = 7.4): 1.3382323
• Log P: 1.3404748
• Molar Refractivity: 108.8433 cm^3
• Polarizability: 41.29977 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -1.4
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6