(3aS,6aS)-2-(2-methoxyacetyl)-5-[(3,4,5-trifluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 624405
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1cc(c(c(c1)F)F)F)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(F)c(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C17H19F3N2O4/c1-26-7-14(23)22-6-11-5-21(8-17(11,9-22)16(24)25)4-10-2-12(18)15(20)13(19)3-10/h2-3,11H,4-9H2,1H3,(H,24,25)/t11-,17-/m0/s1
• InChIKey: GGPYNWCYIGABPD-GTNSWQLSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9835844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.06056
• LogD (pH = 7.4): -2.229792
• Log P: -2.060945
• 摩尔折射率: 85.6441 cm^3
• 极化性: 32.4115 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5