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

• ChemBase编号: 757641
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)C(=O)Cc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O4/c23-16(7-13-3-2-6-20-8-13)21-9-15-10-22(17(24)14-4-1-5-14)12-19(15,11-21)18(25)26/h2-3,6,8,14-15H,1,4-5,7,9-12H2,(H,25,26)/t15-,19-/m0/s1
• InChIKey: IHWGDNVONBGUAJ-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.904773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7207097
• LogD (pH = 7.4): -3.338374
• Log P: -1.1515633
• 摩尔折射率: 92.7653 cm^3
• 极化性: 36.01908 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.95
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4