1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 626138
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C17H25N3O/c1-3-16-18-7-9-19(16)8-6-17(21)20-11-14-5-4-13(2)10-15(14)12-20/h4,7,9,14-15H,3,5-6,8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SGERDPSNMHZPMG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: (3aR*,7aS*)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7060971
• LogD (pH = 7.4): 1.5031122
• Log P: 1.7000521
• Molar Refractivity: 84.6593 cm^3
• Polarizability: 32.353798 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -3.45
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4