(3aR,7aS)-2-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 395225
• Molecular Formular: C16H25N3
• Molecular Mass: 259.3898
• Monoisotopic Mass: 259.20484782
• SMILES: n1(c(CN2C[C@H]3[C@@H](C2)CC=CC3)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C16H25N3/c1-13(2)8-19-12-17-7-16(19)11-18-9-14-5-3-4-6-15(14)10-18/h3-4,7,12-15H,5-6,8-11H2,1-2H3/t14-,15+
• InChIKey: JOWDQQNRAHYWFP-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8490128
• LogD (pH = 7.4): 0.6693635
• Log P: 2.383386
• Molar Refractivity: 81.0745 cm^3
• Polarizability: 30.84328 Å^3
• Polar Surface Area: 21.06 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: 2.44
• LOG S: -2.17
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4