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

• ChemBase编号: 700485
• 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)Cc1cnccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O3/c23-17(8-14-4-3-7-20-9-14)22-11-15-10-21(16-5-1-2-6-16)12-19(15,13-22)18(24)25/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: HGFATIYZCOWUFF-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1548188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1682382
• LogD (pH = 7.4): -2.0867639
• Log P: -2.0860355
• 摩尔折射率: 92.9071 cm^3
• 极化性: 36.28742 Å^3
• 极化表面积: 73.74 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: 1.32
• LOG S: -1.53
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4