1-({5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2,4-dimethylphenyl}methyl)-4-methylpiperazine

• ChemBase ID: 765528
• Molecular Formular: C21H34N4
• Molecular Mass: 342.52146
• Monoisotopic Mass: 342.27834711
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCN(CC2)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2C[C@@H]3[C@H](C2)CNC3)c(cc1C)C
• InChI: InChI=1S/C21H34N4/c1-16-8-17(2)19(13-25-14-20-10-22-11-21(20)15-25)9-18(16)12-24-6-4-23(3)5-7-24/h8-9,20-22H,4-7,10-15H2,1-3H3/t20-,21+
• InChIKey: ZUGSXIGTSRPGOR-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2,4-dimethylphenyl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({5-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-2,4-dimethylphenyl}methyl)-4-methylpiperazine
• Synonyms: (3aR*,6aS*)-2-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.94
• LOG S: -1.49
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -6.5792623
• LogD (pH = 7.4): -3.032353
• Log P: 1.9197767
• Molar Refractivity: 107.5907 cm^3
• Polarizability: 41.762093 Å^3
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1