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

• ChemBase ID: 677526
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)CC)c1cc(c(cc1)OC)O)(c1ccccc1)CO
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1ccc(c(c1)O)OC)(CO)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-3-24-12-17-18(13-24)22(14-25,16-7-5-4-6-8-16)23-21(17)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: CNILYXSHPKBVIM-GMQQQROESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.47682
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9948132
• LogD (pH = 7.4): -0.569305
• Log P: 1.4152619
• Molar Refractivity: 106.2431 cm^3
• Polarizability: 41.83132 Å^3
• Polar Surface Area: 64.96 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 2.21
• LOG S: -2.77
• Polar Surface Area: 64.96 Å^2