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

• ChemBase编号: 606483
• 分子式: C16H23FN4O3
• 平均质量: 338.3772232
• 单一同位素质量: 338.17541884
• SMILES: [C@]12([C@@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1F)CC)C(=O)O
• InChI: InChI=1S/C16H23FN4O3/c1-3-12-13(17)14(19-10-18-12)21-7-11-6-20(4-5-24-2)8-16(11,9-21)15(22)23/h10-11H,3-9H2,1-2H3,(H,22,23)/t11-,16-/m1/s1
• InChIKey: GKZAAYJBMVSVCO-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0079658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.830915
• LogD (pH = 7.4): -1.7996104
• Log P: -1.7969255
• 摩尔折射率: 87.6123 cm^3
• 极化性: 32.759785 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.56
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6