(3aS,6aS)-2-[(3-fluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 519165
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1cc(c(cc1)C)F)CNC2)C(=O)O
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)F)C)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C15H17FN2O3/c1-9-2-3-10(4-12(9)16)6-18-8-15(14(20)21)7-17-5-11(15)13(18)19/h2-4,11,17H,5-8H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: OHLDTVQPDVLZCK-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-fluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-fluoro-4-methylphenyl)methyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-fluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.102579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.687865
• LogD (pH = 7.4): -1.6867361
• Log P: -1.6865845
• 摩尔折射率: 73.9064 cm^3
• 极化性: 28.359125 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3