(3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(4-fluorophenoxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 402716
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCCOc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H26FN3O4/c1-21(2)18(26)23-11-14-10-22(12-19(14,13-23)17(24)25)8-3-9-27-16-6-4-15(20)5-7-16/h4-7,14H,3,8-13H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: AGYLLPNIADXIIG-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1799395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0976443
• LogD (pH = 7.4): -2.0991623
• Log P: -2.0965574
• 摩尔折射率: 98.033 cm^3
• 极化性: 37.62502 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.05
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6