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

• ChemBase编号: 841178
• 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)C1CCC1)CN(C2)CCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c23-17-6-4-14(5-7-17)8-9-21-10-16-11-22(18(24)15-2-1-3-15)13-20(16,12-21)19(25)26/h4-7,15-16,23H,1-3,8-13H2,(H,25,26)/t16-,20-/m0/s1
• InChIKey: IMSVEIJLNJVNDG-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.407252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1253486
• LogD (pH = 7.4): -1.1254294
• Log P: -1.1234499
• 摩尔折射率: 97.2776 cm^3
• 极化性: 37.719307 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.75
• LOG S: -2.73
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5