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

• ChemBase编号: 491973
• 分子式: C14H19FN4O2
• 平均质量: 294.3246632
• 单一同位素质量: 294.14920409
• SMILES: [C@@]12([C@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C14H19FN4O2/c1-3-10-11(15)12(17-8-16-10)19-5-9-4-18(2)6-14(9,7-19)13(20)21/h8-9H,3-7H2,1-2H3,(H,20,21)/t9-,14-/m0/s1
• InChIKey: GJYMUZCTMMICDP-XPTSAGLGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9054747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.783736
• LogD (pH = 7.4): -1.7520452
• Log P: -1.7498351
• 摩尔折射率: 76.5688 cm^3
• 极化性: 28.366835 Å^3
• 极化表面积: 69.56 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: 1.21
• LOG S: -4.45
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3