(3aR,6aR)-2-cyclobutanecarbonyl-5-(2-fluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 860006
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(F)cccc3)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1F)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H21FN2O4/c20-15-7-2-1-6-14(15)17(24)22-9-13-8-21(16(23)12-4-3-5-12)10-19(13,11-22)18(25)26/h1-2,6-7,12-13H,3-5,8-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: NIZWNSBYABECAG-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0550866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33462438
• LogD (pH = 7.4): -2.004572
• Log P: 1.1220665
• 摩尔折射率: 91.0872 cm^3
• 极化性: 34.58922 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.28
• LOG S: -3.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3