(3aR,5R,6S,7aS)-2-[(1-benzyl-1H-imidazol-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 553285
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c23-17-8-15-11-21(12-16(15)9-18(17)24)13-19-20-6-7-22(19)10-14-4-2-1-3-5-14/h1-7,15-18,23-24H,8-13H2/t15-,16+,17+,18-
• InChIKey: FZAAPOIRGUGDQH-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(1-benzyl-1H-imidazol-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(1-benzylimidazol-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(1-benzyl-1H-imidazol-2-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2235466
• LogD (pH = 7.4): 0.48523453
• Log P: 0.9170206
• Molar Refractivity: 93.3068 cm^3
• Polarizability: 36.37613 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -1.3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4