1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 449863
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H26N2O4/c1-19-6-5-13-10-20(11-14(13)19)17(21)9-12-7-15(22-2)18(24-4)16(8-12)23-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: DYDUHVYHGPDKBF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: (3aS,6aS)-1-methyl-5-[(3,4,5-trimethoxyphenyl)acetyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2473807
• LogD (pH = 7.4): -0.53131163
• Log P: 0.75102687
• Molar Refractivity: 91.6413 cm^3
• Polarizability: 35.746143 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -2.39
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5