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

• ChemBase编号: 723052
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: [C@@]12([C@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H19FN6O2/c1-2-12-13(18)14(22-10-21-12)23-6-11-7-24(16-19-4-3-5-20-16)9-17(11,8-23)15(25)26/h3-5,10-11H,2,6-9H2,1H3,(H,25,26)/t11-,17-/m1/s1
• InChIKey: XFNIRVACRCIKKP-PIGZYNQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7634516
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.29066485
• LogD (pH = 7.4): -1.7055109
• Log P: 0.38666475
• 摩尔折射率: 93.6776 cm^3
• 极化性: 33.98311 Å^3
• 极化表面积: 95.34 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: 1
• Log P: 1.96
• LOG S: -3.09
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4