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

• ChemBase编号: 693005
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: [C@]12([C@@H](CN(c3ncc(cn3)OC)C1)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(cn1)OC)C(=O)O
• InChI: InChI=1S/C14H20N4O3/c1-3-17-6-10-7-18(9-14(10,8-17)12(19)20)13-15-4-11(21-2)5-16-13/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)/t10-,14-/m1/s1
• InChIKey: BKQTUOULZRBPGD-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.961064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4393146
• LogD (pH = 7.4): -2.440659
• Log P: -2.438614
• 摩尔折射率: 77.9783 cm^3
• 极化性: 29.41577 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: 1.93
• LOG S: -5.05
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4