(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 430316
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2c3OCCc3ccc2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-2-7-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-5-3-4-12-6-8-26-15(12)13/h2-5,14H,1,6-11H2,(H,24,25)/t14-,19+/m0/s1
• InChIKey: SMVNDXRGUQNZNQ-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8804638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1424999
• LogD (pH = 7.4): -2.7415411
• Log P: 0.48203644
• 摩尔折射率: 93.2081 cm^3
• 极化性: 35.23627 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.61
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4