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

• ChemBase编号: 320823
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(C1)C(=O)Cn1c(=O)nccc1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cn1cccnc1=O)C(=O)O
• InChI: InChI=1S/C16H20N4O5/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/h3-4,6,11H,2,5,7-10H2,1H3,(H,23,24)/t11-,16+/m0/s1
• InChIKey: QRAIBEBZIJNDDL-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-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-[2-(2-oxopyrimidin-1-yl)acetyl]-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-5-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9805546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3558385
• LogD (pH = 7.4): -4.9977946
• Log P: -1.827676
• 摩尔折射率: 86.2911 cm^3
• 极化性: 32.824875 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: -0.65
• LOG S: -2.5
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5