2-{2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 653693
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(N2C[C@@H]3[C@H](C2)CCN3C)nc2c(n1CCO)cccc2
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1C[C@H]2[C@@H](C1)N(CC2)C
• InChI: InChI=1S/C16H22N4O/c1-18-7-6-12-10-19(11-15(12)18)16-17-13-4-2-3-5-14(13)20(16)8-9-21/h2-5,12,15,21H,6-11H2,1H3/t12-,15+/m0/s1
• InChIKey: HXSMMJRTWODKTN-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4504175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0237024
• LogD (pH = 7.4): -0.106144615
• Log P: 1.558009
• Molar Refractivity: 83.3299 cm^3
• Polarizability: 32.96582 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -1.62
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 3