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

• ChemBase编号: 371370
• 分子式: C16H22F3N5O3
• 平均质量: 389.3727896
• 单一同位素质量: 389.16747425
• SMILES: [C@]12([C@@H](CN(c3nc(nc(C(F)(F)F)c3)N(C)C)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)c1nc(nc(c1)C(F)(F)F)N(C)C)C(=O)O
• InChI: InChI=1S/C16H22F3N5O3/c1-22(2)14-20-11(16(17,18)19)5-12(21-14)24-7-10-6-23(3-4-25)8-15(10,9-24)13(26)27/h5,10,25H,3-4,6-9H2,1-2H3,(H,26,27)/t10-,15-/m1/s1
• InChIKey: AZZIAPCXIFYBCY-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.115284
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3728902
• LogD (pH = 7.4): -1.3658663
• Log P: -1.3629003
• 摩尔折射率: 93.4026 cm^3
• 极化性: 33.636093 Å^3
• 极化表面积: 93.03 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.22
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6