2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase ID: 349499
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(CCO)CO)CN(C2)C)c1c(OCC(=C)C)cccc1
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)12-25-18-7-5-4-6-15(18)19-16-10-22(3)11-17(16)20(13-24,21-19)8-9-23/h4-7,16-17,19,21,23-24H,1,8-13H2,2-3H3/t16-,17+,19-,20+/m1/s1
• InChIKey: ZNMHLJZFNYJQAK-BWPNAZKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• Synonyms: 2-((1R*,3S*,3aS*,6aR*)-1-(hydroxymethyl)-5-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}octahydropyrrolo[3,4-c]pyrrol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.334603
• LogD (pH = 7.4): -1.8731004
• Log P: 0.644416
• Molar Refractivity: 99.5034 cm^3
• Polarizability: 39.376244 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.61
• LOG S: -2.09
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7