N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 699651
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: C1(C(=O)N(Cc2nc3c(nc2)cccc3)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-25(14-17-11-23-18-6-2-3-7-19(18)24-17)21(28)16-9-20(27)26(13-16)12-15-5-4-8-22-10-15/h2-8,10-11,16H,9,12-14H2,1H3
• InChIKey: ZPVVGHGVZKZSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(2-quinoxalinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.22940359
• LogD (pH = 7.4): 0.3006965
• Log P: 0.30170652
• Molar Refractivity: 102.7946 cm^3
• Polarizability: 41.163708 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.46
• LOG S: -1.55
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5