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

• ChemBase编号: 480545
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cc(C(F)(F)F)ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H19F3N2O3/c1-21-7-13-8-22(10-16(13,9-21)15(24)25)14(23)6-11-3-2-4-12(5-11)17(18,19)20/h2-5,13H,6-10H2,1H3,(H,24,25)/t13-,16-/m0/s1
• InChIKey: LDAAVGZRTYZLNH-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1261854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3457434
• LogD (pH = 7.4): -1.3479348
• Log P: -1.3448062
• 摩尔折射率: 84.6245 cm^3
• 极化性: 31.731503 Å^3
• 极化表面积: 60.85 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: 1.89
• LOG S: -3.41
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4