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

• ChemBase编号: 607755
• 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)COc1cc(c(cc1)C)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)COc1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-7-21-9-16-10-22(13-20(16,12-21)19(24)25)18(23)11-26-17-6-5-14(2)15(3)8-17/h4-6,8,16H,1,7,9-13H2,2-3H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: LKEZCDJZYDOQDM-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1761146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7823125
• LogD (pH = 7.4): -0.78881645
• Log P: -0.7813749
• 摩尔折射率: 99.1361 cm^3
• 极化性: 38.19184 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