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

• ChemBase编号: 628984
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(N3CCN(CC3)C)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-21-7-9-23(10-8-21)17-5-3-15(4-6-17)18(25)24-12-16-11-22(2)13-20(16,14-24)19(26)27/h3-6,16H,7-14H2,1-2H3,(H,26,27)/t16-,20-/m0/s1
• InChIKey: AGMOEMDURHBLBO-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0351508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4804645
• LogD (pH = 7.4): -2.7603118
• Log P: -2.381255
• 摩尔折射率: 105.0781 cm^3
• 极化性: 39.632896 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.4
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3