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

• ChemBase编号: 857664
• 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(cc(c1)F)F)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H24F2N2O3/c21-16-4-14(5-17(22)7-16)6-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-5,7,13,15H,1-3,6,8-12H2,(H,26,27)/t15-,20-/m1/s1
• InChIKey: DIUPQKMKTCQXIF-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2720695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71408314
• LogD (pH = 7.4): -0.7124029
• Log P: -0.71218795
• 摩尔折射率: 95.6266 cm^3
• 极化性: 36.60767 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: 2.92
• LOG S: -4.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5