(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(pyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 731250
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCc1ccccn1)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H25N3O3/c23-17(14-4-3-5-14)22-11-15-10-21(12-19(15,13-22)18(24)25)9-7-16-6-1-2-8-20-16/h1-2,6,8,14-15H,3-5,7,9-13H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: AKHZIXHSFSSHOD-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1036792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0142982
• LogD (pH = 7.4): -2.0114453
• Log P: -2.0085592
• 摩尔折射率: 92.562 cm^3
• 极化性: 36.21494 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.99
• LOG S: -1.25
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5