5-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]-2-ethoxypyridine

• ChemBase ID: 734226
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C14H21N3O/c1-2-18-14-4-3-11(7-16-14)8-17-9-12-5-6-15-13(12)10-17/h3-4,7,12-13,15H,2,5-6,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: CZGUWXZXXMQVNT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]-2-ethoxypyridine
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl]-2-ethoxypyridine
• Synonyms: (3aS*,6aS*)-5-[(6-ethoxypyridin-3-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.489215
• LogD (pH = 7.4): -1.9758917
• Log P: 1.0801535
• Molar Refractivity: 71.9449 cm^3
• Polarizability: 28.276972 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -1.0
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4