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

• ChemBase编号: 463321
• 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)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2O3/c21-17-8-4-1-5-14(17)9-18(24)23-11-15-10-22(16-6-2-3-7-16)12-20(15,13-23)19(25)26/h1,4-5,8,15-16H,2-3,6-7,9-13H2,(H,25,26)/t15-,20-/m0/s1
• InChIKey: KDMSNFGYKLOUNJ-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.388196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72794867
• LogD (pH = 7.4): -0.72525686
• Log P: -0.7252804
• 摩尔折射率: 95.2804 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4