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

• ChemBase编号: 500568
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: [C@]12([C@@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C18H25FN4O2/c1-2-14-15(19)16(21-11-20-14)23-8-13-7-22(6-12-4-3-5-12)9-18(13,10-23)17(24)25/h11-13H,2-10H2,1H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: QKHYPHFYJDRCRT-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1160774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5596172
• LogD (pH = 7.4): -0.52296287
• Log P: -0.5233752
• 摩尔折射率: 93.1118 cm^3
• 极化性: 34.963398 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5