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

• ChemBase编号: 727179
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(c(c(cc1)F)F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-15-6-5-12(16(21)17(15)22)7-23-8-13-9-24(14-3-1-2-4-14)11-19(13,10-23)18(25)26/h5-6,13-14H,1-4,7-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: VCLKTXUOXRZTBT-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4620035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37084728
• LogD (pH = 7.4): 0.2077093
• Log P: 0.22254615
• 摩尔折射率: 91.3327 cm^3
• 极化性: 34.772907 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: 3.19
• LOG S: -6.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4