(3aS,6aS)-N-(5-fluoro-2-methylphenyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase编号: 694060
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: N1(C(=O)Nc2cc(ccc2C)F)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)CCN2C)C
• InChI: InChI=1S/C15H20FN3O/c1-10-3-4-12(16)7-13(10)17-15(20)19-8-11-5-6-18(2)14(11)9-19/h3-4,7,11,14H,5-6,8-9H2,1-2H3,(H,17,20)/t11-,14+/m0/s1
• InChIKey: YQQYRDTVZHGINI-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-(5-fluoro-2-methylphenyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC传统名: (3aS,6aS)-N-(5-fluoro-2-methylphenyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• 别名: (3aS,6aS)-N-(5-fluoro-2-methylphenyl)-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.99480426
• LogD (pH = 7.4): 0.7380738
• Log P: 1.9535232
• 摩尔折射率: 77.9192 cm^3
• 极化性: 28.898144 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1