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

• ChemBase编号: 616574
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc(c(cc1)F)F)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O3/c21-16-5-4-14(6-17(16)22)7-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-6,13,15H,1-3,7-12H2,(H,26,27)/t15-,20-/m1/s1
• InChIKey: ATVYQSHLEWFHLP-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2076707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71380323
• LogD (pH = 7.4): -0.71241146
• Log P: -0.7121909
• 摩尔折射率: 95.6266 cm^3
• 极化性: 36.605614 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5