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

• ChemBase编号: 657763
• 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(C1)C(=O)C1CCC1)CN(C2)Cc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H22F2N2O3/c20-15-5-4-13(16(21)6-15)7-22-8-14-9-23(17(24)12-2-1-3-12)11-19(14,10-22)18(25)26/h4-6,12,14H,1-3,7-11H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: WSXYYBJZROOXRP-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2714841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80834025
• LogD (pH = 7.4): -0.8870729
• Log P: -0.8094117
• 摩尔折射率: 90.9745 cm^3
• 极化性: 34.78278 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: 2.16
• LOG S: -3.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4