1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 722877
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H24N4O/c1-3-14-16-6-9-18(14)8-5-15(20)19-10-12-4-7-17(2)13(12)11-19/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: JZSRQZASDLDAHR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (3aS,6aS)-5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7517726
• LogD (pH = 7.4): -1.2348452
• Log P: 0.23009506
• 摩尔折射率: 78.6472 cm^3
• 极化性: 30.441273 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4