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

• ChemBase编号: 687088
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)c1cc(C(F)(F)F)ccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1nccc(c1)C(F)(F)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)12-4-5-22-14(6-12)23-7-13-8-24(15(25)11-2-1-3-11)10-17(13,9-23)16(26)27/h4-6,11,13H,1-3,7-10H2,(H,26,27)/t13-,17-/m0/s1
• InChIKey: LPKWEYVZVKODLK-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[4-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[4-(trifluoromethyl)pyridin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[4-(trifluoromethyl)pyridin-2-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.194674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45027557
• LogD (pH = 7.4): -0.6955979
• Log P: 0.5134274
• 摩尔折射率: 90.5579 cm^3
• 极化性: 33.49344 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4