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

• ChemBase ID: 440099
• Molecular Formular: C21H34N4
• Molecular Mass: 342.52146
• Monoisotopic Mass: 342.27834711
• SMILES: N1(Cc2c(c(CN3CCN(CC3)C)cc(c2)C)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CN1CCN(CC1)Cc1cc(C)cc(c1C)CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C21H34N4/c1-16-8-18(12-24-6-4-23(3)5-7-24)17(2)19(9-16)13-25-14-20-10-22-11-21(20)15-25/h8-9,20-22H,4-7,10-15H2,1-3H3/t20-,21+
• InChIKey: DHNPMRJGXVRDME-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.685151
• LogD (pH = 7.4): -3.1421103
• Log P: 1.9197767
• Molar Refractivity: 107.5907 cm^3
• Polarizability: 41.761806 Å^3
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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