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

• ChemBase编号: 523769
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(F)cccc3)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Fc1ccccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H23FN2O3/c20-16-8-4-3-7-15(16)17(23)22-10-13-9-21(14-5-1-2-6-14)11-19(13,12-22)18(24)25/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,24,25)/t13-,19-/m0/s1
• InChIKey: GZXUXGUBTCAEOO-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2472742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7073498
• LogD (pH = 7.4): -0.70542306
• Log P: -0.7054269
• 摩尔折射率: 91.229 cm^3
• 极化性: 34.82921 Å^3
• 极化表面积: 60.85 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: 1.44
• LOG S: -2.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3