(3aR,6aR)-2-acetyl-5-[3-(benzyloxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 442516
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCCOCc1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CCCOCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-15(22)21-11-17-10-20(13-19(17,14-21)18(23)24)8-5-9-25-12-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,23,24)/t17-,19-/m1/s1
• InChIKey: SNMKOUUJIVNDMX-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[3-(benzyloxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[3-(benzyloxy)propyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[3-(benzyloxy)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3450177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3216732
• LogD (pH = 7.4): -2.3205476
• Log P: -2.3197694
• 摩尔折射率: 94.4504 cm^3
• 极化性: 36.762047 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7