(3aS,6aS)-5-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 594786
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C20H30N2O2/c1-15(2)8-10-24-19-6-5-16(11-20(19)23-4)12-22-13-17-7-9-21(3)18(17)14-22/h5-6,8,11,17-18H,7,9-10,12-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: DSARIJMYQMEVLK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58802325
• LogD (pH = 7.4): 0.8069307
• Log P: 2.9331832
• Molar Refractivity: 99.9158 cm^3
• Polarizability: 38.830208 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.17
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6