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

• ChemBase ID: 552729
• Molecular Formular: C19H23N3
• Molecular Mass: 293.40602
• Monoisotopic Mass: 293.18919775
• SMILES: n1(c(CN2C[C@H]3[C@@H](C2)CC=CC3)cnc1)Cc1ccccc1
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C19H23N3/c1-2-6-16(7-3-1)11-22-15-20-10-19(22)14-21-12-17-8-4-5-9-18(17)13-21/h1-7,10,15,17-18H,8-9,11-14H2/t17-,18+
• InChIKey: FMQMLVZHZKVZSR-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[(1-benzyl-1H-imidazol-5-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[(3-benzylimidazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(1-benzyl-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): -0.4064124
• LogD (pH = 7.4): 1.0883242
• Log P: 2.8635557
• Molar Refractivity: 91.9429 cm^3
• Polarizability: 34.933044 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: 2.75
• LOG S: -2.68
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4