(3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-hydroxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 635482
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c23-17-7-3-4-14(8-17)9-21-10-16-11-22(13-20(16,12-21)19(25)26)18(24)15-5-1-2-6-15/h3-4,7-8,15-16,23H,1-2,5-6,9-13H2,(H,25,26)/t16-,20-/m0/s1
• InChIKey: NZVHRAZUFWXNJZ-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.317026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9668951
• LogD (pH = 7.4): -0.9823806
• Log P: -0.96578294
• 摩尔折射率: 97.1236 cm^3
• 极化性: 37.792267 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.85
• LOG S: -2.81
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4