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

• ChemBase编号: 368431
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1nc(c(cn1)C)CC)C2)C(=O)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-3-15-12(2)7-20-18(21-15)23-9-14-8-22(16(24)13-5-4-6-13)10-19(14,11-23)17(25)26/h7,13-14H,3-6,8-11H2,1-2H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: XPSVPDQSJVLTFV-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-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: 4.2888165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4281228
• LogD (pH = 7.4): -1.2334255
• Log P: 1.3926704
• 摩尔折射率: 97.2975 cm^3
• 极化性: 36.734688 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4