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

• ChemBase编号: 820002
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cnc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(nc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H18F3N3O3/c1-2-5-23-10-16(15(25)26)9-22(8-12(16)14(23)24)7-11-3-4-13(21-6-11)17(18,19)20/h2-4,6,12H,1,5,7-10H2,(H,25,26)/t12-,16-/m0/s1
• InChIKey: AKJZBXPOBHIAJY-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.911037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4415674
• LogD (pH = 7.4): -1.453161
• Log P: -1.4412845
• 摩尔折射率: 86.551 cm^3
• 极化性: 32.47549 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6