(3aR,6aR)-2-acetyl-5-[(3-chloropyridin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 842478
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1c(Cl)cncc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1Cl)C(=O)O
• InChI: InChI=1S/C15H18ClN3O3/c1-10(20)19-7-12-6-18(8-15(12,9-19)14(21)22)5-11-2-3-17-4-13(11)16/h2-4,12H,5-9H2,1H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: FRYUCJLDXIJUOW-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.005999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9412959
• LogD (pH = 7.4): -3.0018678
• Log P: -2.9423773
• 摩尔折射率: 81.1894 cm^3
• 极化性: 31.604954 Å^3
• 极化表面积: 73.74 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: 0.44
• LOG S: -1.94
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3