(3aS,6aS)-5-{[3-(furan-2-yl)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 667967
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(c2occc2)ccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cccc(c1)c1ccco1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-2-8-23-14-21(20(25)26)13-22(12-17(21)19(23)24)11-15-5-3-6-16(10-15)18-7-4-9-27-18/h2-7,9-10,17H,1,8,11-14H2,(H,25,26)/t17-,21-/m0/s1
• InChIKey: SONZMRVGAIWIPO-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[3-(furan-2-yl)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{[3-(furan-2-yl)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[3-(2-furyl)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8998168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7869495
• LogD (pH = 7.4): -0.78064895
• Log P: -0.7792884
• 摩尔折射率: 100.6333 cm^3
• 极化性: 39.941402 Å^3
• 极化表面积: 73.99 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: 3.16
• LOG S: -4.57
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6