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

• ChemBase编号: 468318
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1c(F)cccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2O3/c21-17-7-2-1-6-15(17)8-18(24)23-11-16-10-22(9-14-4-3-5-14)12-20(16,13-23)19(25)26/h1-2,6-7,14,16H,3-5,8-13H2,(H,25,26)/t16-,20-/m1/s1
• InChIKey: LUNAPHOBZWILJX-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3955154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85745174
• LogD (pH = 7.4): -0.85508436
• Log P: -0.8548828
• 摩尔折射率: 95.4102 cm^3
• 极化性: 36.867172 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: 2.83
• LOG S: -4.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5