(3aR,6aR)-2-[2-(2,3-dimethylphenoxy)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 434741
• 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)COc1c(c(ccc1)C)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)COc1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-8-21-9-16-10-22(13-20(16,12-21)19(24)25)18(23)11-26-17-7-5-6-14(2)15(17)3/h4-7,16H,1,8-13H2,2-3H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: ZHAUNIXWXLPKED-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-(2,3-dimethylphenoxy)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-(2,3-dimethylphenoxy)acetyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[(2,3-dimethylphenoxy)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0933642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7822653
• LogD (pH = 7.4): -0.7890603
• Log P: -0.78152955
• 摩尔折射率: 99.1361 cm^3
• 极化性: 38.19326 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6