(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(2-fluorophenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 864528
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)C(=O)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O4/c21-16-7-2-1-4-14(16)8-17(24)22-9-15-10-23(18(25)13-5-3-6-13)12-20(15,11-22)19(26)27/h1-2,4,7,13,15H,3,5-6,8-12H2,(H,26,27)/t15-,20-/m0/s1
• InChIKey: GMGVIMWCOUKTOI-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.194971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22122891
• LogD (pH = 7.4): -1.9346502
• Log P: 1.1022319
• 摩尔折射率: 95.1386 cm^3
• 极化性: 36.616913 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4