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

• ChemBase编号: 505173
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H21FN2O3/c1-12(21)20-9-14-8-19(10-17(14,11-20)16(22)23)6-5-13-3-2-4-15(18)7-13/h2-4,7,14H,5-6,8-11H2,1H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: QTZYXOUHSCQMHA-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3670566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9022945
• LogD (pH = 7.4): -1.905767
• Log P: -1.900657
• 摩尔折射率: 83.5129 cm^3
• 极化性: 32.01663 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: 1.61
• LOG S: -2.91
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4