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

• ChemBase编号: 466350
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)CC)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: CCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-3-15-8-17(21-13(2)20-15)23-10-14-9-22(16-4-6-26-7-5-16)11-19(14,12-23)18(24)25/h8,14,16H,3-7,9-12H2,1-2H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: YVJHPBPQWAOWIR-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.152199
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6827748
• LogD (pH = 7.4): -1.5269935
• Log P: -1.4434341
• 摩尔折射率: 99.4523 cm^3
• 极化性: 37.72073 Å^3
• 极化表面积: 78.79 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: 2.73
• LOG S: -6.23
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4