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

• ChemBase编号: 525959
• 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(ccc(c3)F)F)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)F
• InChI: InChI=1S/C19H22F2N2O3/c20-13-5-6-16(21)15(7-13)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1
• InChIKey: QYFAHKFINJVVKC-BUXKBTBVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1236486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5641539
• LogD (pH = 7.4): -0.5627197
• Log P: -0.5627126
• 摩尔折射率: 91.4454 cm^3
• 极化性: 34.58364 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: 1.76
• LOG S: -3.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3