7-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 622356
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H20N4O2/c1-19-5-4-11-8-20(9-14(11)19)16(22)10-2-3-12-13(6-10)18-15(21)7-17-12/h2-3,6,11,14,17H,4-5,7-9H2,1H3,(H,18,21)/t11-,14+/m0/s1
• InChIKey: QSATXLOLRMFSKW-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.206951
• LogD (pH = 7.4): -1.4531429
• Log P: -0.34430718
• Molar Refractivity: 86.698 cm^3
• Polarizability: 31.4284 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.67
• LOG S: -2.13
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1