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

• ChemBase编号: 512382
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)Cn1c(=O)nccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cn1cccnc1=O)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-2-5-19-9-16(14(23)24)10-20(7-11(16)13(19)22)12(21)8-18-6-3-4-17-15(18)25/h2-4,6,11H,1,5,7-10H2,(H,23,24)/t11-,16+/m0/s1
• InChIKey: GPKZMSNPFQHHQR-MEDUHNTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.948944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5343165
• LogD (pH = 7.4): -5.1633763
• Log P: -1.9757566
• 摩尔折射率: 86.1812 cm^3
• 极化性: 32.57354 Å^3
• 极化表面积: 110.59 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: 1
• Log P: -0.84
• LOG S: -2.32
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5