(3aS,6aS)-5-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 369906
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(Cc2c(cc(OCc3ccccc3)cc2)OC)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: COc1cc(OCc2ccccc2)ccc1CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C21H26N2O2/c1-24-21-11-19(25-15-16-5-3-2-4-6-16)8-7-18(21)13-23-12-17-9-10-22-20(17)14-23/h2-8,11,17,20,22H,9-10,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: NHKKZMQVEVZQKV-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-hexahydro-1H-pyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-[4-(benzyloxy)-2-methoxybenzyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65205204
• LogD (pH = 7.4): -0.14257388
• Log P: 2.9133623
• Molar Refractivity: 100.1155 cm^3
• Polarizability: 39.45711 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.15
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6