(3aR,6aS)-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 657880
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C[C@@H]2[C@H](C1)CN(C2)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C17H26N2O2/c1-18-8-15-10-19(11-16(15)9-18)7-13-4-5-17(21-3)14(6-13)12-20-2/h4-6,15-16H,7-12H2,1-3H3/t15-,16+
• InChIKey: NGKMNSOGIXYXFP-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-[4-methoxy-3-(methoxymethyl)benzyl]-5-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.9051135
• LogD (pH = 7.4): -1.5169343
• Log P: 1.205571
• Molar Refractivity: 86.2405 cm^3
• Polarizability: 33.544044 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -1.47
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5