6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2,3-dimethylquinoxaline

• ChemBase ID: 407970
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21N3O/c1-12-13(2)21-18-9-14(7-8-17(18)20-12)19(23)22-10-15-5-3-4-6-16(15)11-22/h3-4,7-9,15-16H,5-6,10-11H2,1-2H3/t15-,16+
• InChIKey: WDPPJNDDUMIKSN-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2,3-dimethylquinoxaline
• IUPAC Traditional name: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2,3-dimethylquinoxaline
• Synonyms: 6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2,3-dimethylquinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.058968
• LogD (pH = 7.4): 2.0590432
• Log P: 2.0590441
• Molar Refractivity: 90.5058 cm^3
• Polarizability: 35.463955 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.31
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1