(3aR,6aR)-2-(prop-2-en-1-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 661637
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: [C@]12([C@@H](CN(c3nc(C(F)(F)F)ccn3)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1nccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H17F3N4O2/c1-2-5-21-6-10-7-22(9-14(10,8-21)12(23)24)13-19-4-3-11(20-13)15(16,17)18/h2-4,10H,1,5-9H2,(H,23,24)/t10-,14-/m1/s1
• InChIKey: XZJVLMAYSQLRTN-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.214355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6430919
• LogD (pH = 7.4): -0.65167576
• Log P: -0.6420564
• 摩尔折射率: 81.5309 cm^3
• 极化性: 29.69672 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: 2.67
• LOG S: -6.05
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5