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

• ChemBase编号: 522627
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(c(F)ccc3)F)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccc(c1F)F)CC1CCC1
• InChI: InChI=1S/C19H22F2N2O3/c20-15-6-2-5-14(16(15)21)17(24)23-9-13-8-22(7-12-3-1-4-12)10-19(13,11-23)18(25)26/h2,5-6,12-13H,1,3-4,7-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: WXFYWKOWHKDSNH-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1322618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69367725
• LogD (pH = 7.4): -0.69265956
• Log P: -0.69238096
• 摩尔折射率: 91.5752 cm^3
• 极化性: 34.581158 Å^3
• 极化表面积: 60.85 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: 1.57
• LOG S: -3.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4