(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 553183
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CC(CN(C)C)(C)C)C(=O)O
• Canonical SMILES: CN(CC(CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)(C)C)C
• InChI: InChI=1S/C14H25N3O3/c1-13(2,7-16(3)4)8-17-5-10-11(18)15-6-14(10,9-17)12(19)20/h10H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10-,14+/m0/s1
• InChIKey: BAUNOVQFTPQFDU-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5263813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.410113
• LogD (pH = 7.4): -3.672905
• Log P: -3.1524842
• 摩尔折射率: 76.078 cm^3
• 极化性: 29.860178 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.32
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5