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

• ChemBase编号: 490238
• 分子式: C16H18N2O6
• 平均质量: 334.32392
• 单一同位素质量: 334.11648631
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1oc(cc1)CO)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(o1)CO)C(=O)O
• InChI: InChI=1S/C16H18N2O6/c1-2-5-17-8-16(15(22)23)9-18(6-11(16)13(17)20)14(21)12-4-3-10(7-19)24-12/h2-4,11,19H,1,5-9H2,(H,22,23)/t11-,16+/m0/s1
• InChIKey: RNUVUCZVZASVPX-MEDUHNTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.130228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5722103
• LogD (pH = 7.4): -4.266978
• Log P: -1.1872828
• 摩尔折射率: 82.5196 cm^3
• 极化性: 31.126415 Å^3
• 极化表面积: 111.29 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: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.49
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5