1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 726159
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)C[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)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c22-16-7-12-9-21(10-13(12)8-17(16)23)18(24)5-6-20-11-19-14-3-1-2-4-15(14)20/h1-4,11-13,16-17,22-23H,5-10H2/t12-,13+,16-,17-/m0/s1
• InChIKey: BWVNYMFTKZRYSG-RMHZUWNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-(1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[3-(1H-benzimidazol-1-yl)propanoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36601245
• LogD (pH = 7.4): -0.068193406
• Log P: -0.06188196
• Molar Refractivity: 89.1798 cm^3
• Polarizability: 35.88954 Å^3
• Polar Surface Area: 78.59 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.21
• Polar Surface Area: 78.59 Å^2