(3aR,6aR)-2-[4-(hydroxymethyl)benzoyl]-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 537029
• 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)c1ccc(cc1)CO)CN(C2)CC=C(C)C)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC=C(C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-14(2)7-8-21-9-17-10-22(13-20(17,12-21)19(25)26)18(24)16-5-3-15(11-23)4-6-16/h3-7,17,23H,8-13H2,1-2H3,(H,25,26)/t17-,20-/m1/s1
• InChIKey: WOBRRNHTXPXHHR-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[4-(hydroxymethyl)benzoyl]-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[4-(hydroxymethyl)benzoyl]-5-(3-methylbut-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[4-(hydroxymethyl)benzoyl]-5-(3-methyl-2-buten-1-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2478278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6101698
• LogD (pH = 7.4): -1.6119164
• Log P: -1.6088989
• 摩尔折射率: 100.5335 cm^3
• 极化性: 38.066944 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: 0.95
• LOG S: -2.62
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5