(3aS,6aS)-2-acetyl-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 727914
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cc(C(F)(F)F)ccc1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-11(24)22-7-14-8-23(10-17(14,9-22)16(26)27)15(25)6-12-3-2-4-13(5-12)18(19,20)21/h2-5,14H,6-10H2,1H3,(H,26,27)/t14-,17-/m0/s1
• InChIKey: AVOWZVOSEBPABO-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9571185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93768436
• LogD (pH = 7.4): -2.5701363
• Log P: 0.61301357
• 摩尔折射率: 88.8957 cm^3
• 极化性: 33.36045 Å^3
• 极化表面积: 77.92 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: 1.29
• LOG S: -3.1
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4