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

• ChemBase编号: 694767
• 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)c1cc(c(cc1)OC)CC=C)CN(C2)CC)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-6-14-9-15(7-8-17(14)26-3)18(23)22-11-16-10-21(5-2)12-20(16,13-22)19(24)25/h4,7-9,16H,1,5-6,10-13H2,2-3H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: MANKULBOCHACBQ-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9501185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9058738
• LogD (pH = 7.4): -0.9069713
• Log P: -0.9052381
• 摩尔折射率: 100.0985 cm^3
• 极化性: 38.124874 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: 2.39
• LOG S: -3.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6