3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 828095
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H18N4O2/c1-19-7-6-10-8-20(9-13(10)19)16(22)14-15(21)18-12-5-3-2-4-11(12)17-14/h2-5,10,13H,6-9H2,1H3,(H,18,21)/t10-,13+/m0/s1
• InChIKey: HHYUYRTZOIHMPX-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.000036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.090983
• LogD (pH = 7.4): -0.34358633
• Log P: 0.801596
• Molar Refractivity: 85.6356 cm^3
• Polarizability: 31.209618 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.58
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1