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

• ChemBase编号: 559377
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)C(=O)Cc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O4/c24-17(8-14-4-3-7-21-9-14)22-10-16-11-23(13-20(16,12-22)19(26)27)18(25)15-5-1-2-6-15/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,26,27)/t16-,20-/m0/s1
• InChIKey: HXUMEQPVRRJKMS-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9530706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2406418
• LogD (pH = 7.4): -2.8695312
• Log P: -0.690668
• 摩尔折射率: 97.3663 cm^3
• 极化性: 37.85051 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: 0.72
• LOG S: -1.22
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4