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

• ChemBase编号: 440099
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.685151
• LogD (pH = 7.4): -3.1421103
• Log P: 1.9197767
• 摩尔折射率: 107.5907 cm^3
• 极化性: 41.761806 Å^3
• 极化表面积: 21.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.49
• 极化表面积: 21.75 Å^2
• 可自由旋转的化学键: 4