(3aR,6aR)-2-(2,4-difluorobenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 565077
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H22F2N2O4/c20-13-1-2-15(16(21)7-13)17(24)23-9-12-8-22(14-3-5-27-6-4-14)10-19(12,11-23)18(25)26/h1-2,7,12,14H,3-6,8-11H2,(H,25,26)/t12-,19-/m1/s1
• InChIKey: AZNZANRGMWJINW-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2,4-difluorobenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2,4-difluorobenzoyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2,4-difluorobenzoyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• 极化性: 35.334824 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.0808957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9575264
• LogD (pH = 7.4): -1.9562539
• Log P: -1.9562306
• 摩尔折射率: 93.5077 cm^3

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.72