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

• ChemBase编号: 594972
• 分子式: C15H16N4O6
• 平均质量: 348.31074
• 单一同位素质量: 348.10698425
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C15H16N4O6/c1-2-3-18-6-15(13(23)24)7-19(5-8(15)11(18)21)12(22)9-4-10(20)17-14(25)16-9/h2,4,8H,1,3,5-7H2,(H,23,24)(H2,16,17,20,25)/t8-,15+/m0/s1
• InChIKey: YFJRPJXNSYECFQ-VXJOIVPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8766596
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8870878
• LogD (pH = 7.4): -5.5004134
• Log P: -2.258674
• 摩尔折射率: 83.3957 cm^3
• 极化性: 31.320055 Å^3
• 极化表面积: 136.12 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: 6
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.88
• 极化表面积: 143.64 Å^2
• 可自由旋转的化学键: 4