(3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 572681
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)c1cc(C#N)cc(c1)F)C(=O)O
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC)C(=O)O
• InChI: InChI=1S/C17H16FN3O4/c1-2-20-8-17(16(24)25)9-21(7-13(17)15(20)23)14(22)11-3-10(6-19)4-12(18)5-11/h3-5,13H,2,7-9H2,1H3,(H,24,25)/t13-,17+/m0/s1
• InChIKey: FUNZCZQJYQSUKN-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(3-cyano-5-fluorobenzoyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.41895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8452806
• LogD (pH = 7.4): -3.1738756
• Log P: 0.22417547
• 摩尔折射率: 84.9592 cm^3
• 极化性: 31.6938 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.27
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 3