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

• ChemBase编号: 648696
• 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(C1)C(=O)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCO2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-2-6-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-3-4-15-12(8-13)5-7-26-15/h2-4,8,14H,1,5-7,9-11H2,(H,24,25)/t14-,19+/m0/s1
• InChIKey: MXQHVRZTFJMPRZ-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-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-5-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-5-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7747326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.24458
• LogD (pH = 7.4): -2.7917738
• Log P: 0.48203644
• 摩尔折射率: 93.2081 cm^3
• 极化性: 35.233707 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: 1.2
• LOG S: -2.82
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4