(3aR,6aR)-2-acetyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 714152
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@@]12([C@H](CN(c3nc(c(cn3)C)CC)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-4-13-10(2)5-17-15(18-13)20-7-12-6-19(11(3)21)8-16(12,9-20)14(22)23/h5,12H,4,6-9H2,1-3H3,(H,22,23)/t12-,16-/m0/s1
• InChIKey: PECRYAFHIHIUEE-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-(4-ethyl-5-methylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2055726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.870467
• LogD (pH = 7.4): -2.504222
• Log P: 0.14729173
• 摩尔折射率: 85.2973 cm^3
• 极化性: 31.956755 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3