2-[(1R,3S,3aS,6aR)-5-benzyl-1-(hydroxymethyl)-3-(2-methylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase ID: 601713
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: [C@H]12[C@H](N[C@@]([C@H]1CN(C2)Cc1ccccc1)(CCO)CO)c1c(C)cccc1
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-17-7-5-6-10-19(17)22-20-14-25(13-18-8-3-2-4-9-18)15-21(20)23(16-27,24-22)11-12-26/h2-10,20-22,24,26-27H,11-16H2,1H3/t20-,21+,22-,23+/m1/s1
• InChIKey: ZPQGDHUKBRWDEI-ACESQOTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,3aS,6aR)-5-benzyl-1-(hydroxymethyl)-3-(2-methylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(1R,3S,3aS,6aR)-5-benzyl-1-(hydroxymethyl)-3-(2-methylphenyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• Synonyms: 2-[(1R*,3S*,3aS*,6aR*)-5-benzyl-1-(hydroxymethyl)-3-(2-methylphenyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73182
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6146672
• LogD (pH = 7.4): -1.3698403
• Log P: 2.0653706
• Molar Refractivity: 109.2493 cm^3
• Polarizability: 42.955666 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.71
• LOG S: -3.18
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6