(3aS,6aS)-2-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 672234
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(c(CN3CCN(CC3)C)cc(c1)C)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1cc(C)cc(c1C)CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C23H36N4O2/c1-17-9-19(11-26-7-5-24(3)6-8-26)18(2)20(10-17)12-27-14-21-13-25(4)15-23(21,16-27)22(28)29/h9-10,21H,5-8,11-16H2,1-4H3,(H,28,29)/t21-,23-/m0/s1
• InChIKey: AHSYFNMQXZFBEI-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5599792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.8772125
• LogD (pH = 7.4): -2.391128
• Log P: -0.8507193
• 摩尔折射率: 118.9455 cm^3
• 极化性: 45.907444 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.31
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 5