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

• ChemBase编号: 419047
• 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)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)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H24F2N2O3/c21-16-6-5-14(17(22)7-16)8-23-9-15-10-24(12-20(15,11-23)19(26)27)18(25)13-3-1-2-4-13/h5-7,13,15H,1-4,8-12H2,(H,26,27)/t15-,20-/m0/s1
• InChIKey: IRTWSAAFOVJLPL-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3411438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36114803
• LogD (pH = 7.4): -0.43962076
• Log P: -0.36196715
• 摩尔折射率: 95.5755 cm^3
• 极化性: 36.6067 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: 2.72
• LOG S: -4.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4