(3aR,5S,6S,7aS)-2-(1H-1,3-benzodiazol-2-ylmethyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 554813
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c([nH]c2c1cccc2)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)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N3O2/c20-14-5-10-7-19(8-11(10)6-15(14)21)9-16-17-12-3-1-2-4-13(12)18-16/h1-4,10-11,14-15,20-21H,5-9H2,(H,17,18)/t10-,11+,14-,15-/m0/s1
• InChIKey: MBXHWUUCJVCXHW-JLUCKKNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(1H-1,3-benzodiazol-2-ylmethyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(1H-1,3-benzodiazol-2-ylmethyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(1H-benzimidazol-2-ylmethyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4788265
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.768335
• LogD (pH = 7.4): -0.06744818
• Log P: 0.37359962
• Molar Refractivity: 79.7532 cm^3
• Polarizability: 32.52525 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -0.8
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2