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

• ChemBase编号: 703968
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(N3CCCCC3)cc1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-15(25)23-11-17-12-24(14-21(17,13-23)20(27)28)19(26)16-5-7-18(8-6-16)22-9-3-2-4-10-22/h5-8,17H,2-4,9-14H2,1H3,(H,27,28)/t17-,21-/m0/s1
• InChIKey: QBXMZENJCMSLAG-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.692666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8538518
• LogD (pH = 7.4): -2.4709632
• Log P: 0.06940495
• 摩尔折射率: 105.4412 cm^3
• 极化性: 39.66318 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.69
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3