5-[(1S,3R,3aR,6aS)-3-ethyl-3-(hydroxymethyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol

• ChemBase ID: 578386
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(cc1)OC)O)(CO)CC)CN(C2)c1ccccc1
• Canonical SMILES: CC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-22(14-25)18-13-24(16-7-5-4-6-8-16)12-17(18)21(23-22)15-9-10-20(27-2)19(26)11-15/h4-11,17-18,21,23,25-26H,3,12-14H2,1-2H3/t17-,18+,21-,22+/m1/s1
• InChIKey: IMPLBWURSSQCQE-OSZJIOELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,3R,3aR,6aS)-3-ethyl-3-(hydroxymethyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 5-[(1S,3R,3aR,6aS)-3-ethyl-3-(hydroxymethyl)-5-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol
• Synonyms: 5-[(1S*,3R*,3aR*,6aS*)-3-ethyl-3-(hydroxymethyl)-5-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4450835
• LogD (pH = 7.4): 0.45171493
• Log P: 2.1647618
• Molar Refractivity: 106.653 cm^3
• Polarizability: 41.44583 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.5
• LOG S: -3.01
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5