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

• ChemBase编号: 765528
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): -6.5792623
• LogD (pH = 7.4): -3.032353
• Log P: 1.9197767
• 摩尔折射率: 107.5907 cm^3
• 极化性: 41.762093 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
• 质子受体: 4
• 质子供体: 1