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

• ChemBase编号: 417528
• 分子式: C15H16F2N2O3
• 平均质量: 310.2959464
• 单一同位素质量: 310.11289882
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C15H16F2N2O3/c1-18-5-9-6-19(8-15(9,7-18)14(21)22)13(20)11-3-2-10(16)4-12(11)17/h2-4,9H,5-8H2,1H3,(H,21,22)/t9-,15-/m0/s1
• InChIKey: IXJFYKVCXUELQX-VFZGTOFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8684318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9178852
• LogD (pH = 7.4): -1.9213386
• Log P: -1.917429
• 摩尔折射率: 75.0322 cm^3
• 极化性: 28.012812 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2