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

• ChemBase编号: 449381
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c(C(F)(F)F)cccn2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H16F3N3O3/c1-2-6-21-8-15(14(24)25)9-22(7-11(15)13(21)23)12-10(16(17,18)19)4-3-5-20-12/h2-5,11H,1,6-9H2,(H,24,25)/t11-,15+/m0/s1
• InChIKey: DICWHQWXIOMOEN-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)pyridin-2-yl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-1-oxo-5-[3-(trifluoromethyl)pyridin-2-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.08026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13467023
• LogD (pH = 7.4): -1.3251241
• Log P: 0.3030224
• 摩尔折射率: 83.1224 cm^3
• 极化性: 30.322834 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4