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

• ChemBase编号: 817592
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H24F2N2O2/c20-15-6-5-13(17(21)7-15)8-22-9-14-10-23(16-3-1-2-4-16)12-19(14,11-22)18(24)25/h5-7,14,16H,1-4,8-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: PVRUJAIMMCAQTA-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6556616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.983446
• LogD (pH = 7.4): 0.026232176
• Log P: 0.0788079
• 摩尔折射率: 91.1163 cm^3
• 极化性: 35.019314 Å^3
• 极化表面积: 43.78 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: 3.32
• LOG S: -6.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4