N-[(3S,4R)-4-propyl-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 564378
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H22N4O/c1-3-6-13-10-21(11-16(13)19-12(2)22)17-9-18-14-7-4-5-8-15(14)20-17/h4-5,7-9,13,16H,3,6,10-11H2,1-2H3,(H,19,22)/t13-,16-/m1/s1
• InChIKey: GFQAQUGUEKZMHW-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(2-quinoxalinyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6266165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.339247
• LogD (pH = 7.4): 2.3400946
• Log P: 2.3401053
• Molar Refractivity: 85.7711 cm^3
• Polarizability: 34.250343 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.01
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4