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

• ChemBase编号: 588367
• 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(C2)C(=O)c2cc(F)ccc2)CN(C1)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H23FN2O4/c21-16-7-3-6-14(8-16)18(25)23-10-15-9-22(11-20(15,12-23)19(26)27)17(24)13-4-1-2-5-13/h3,6-8,13,15H,1-2,4-5,9-12H2,(H,26,27)/t15-,20-/m1/s1
• InChIKey: MYKHJAJZCMXOCF-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.105674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15827246
• LogD (pH = 7.4): -1.5287501
• Log P: 1.5666353
• 摩尔折射率: 95.6882 cm^3
• 极化性: 36.412617 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: 1.47
• LOG S: -3.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3