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

• ChemBase ID: 785091
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: c1(n(ccn1)C(C)C)CN1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: CC(n1ccnc1CN1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C15H23N3/c1-12(2)18-8-7-16-15(18)11-17-9-13-5-3-4-6-14(13)10-17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t13-,14+
• InChIKey: ACPCRNJYQOKMFD-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.78011924
• LogD (pH = 7.4): 0.8892976
• Log P: 2.065631
• Molar Refractivity: 75.9472 cm^3
• Polarizability: 28.998684 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -2.29
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3