2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4-methyl-1H-imidazole

• ChemBase编号: 729612
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C12H18N4O/c1-8-5-13-11(14-8)12(17)16-6-9-3-4-15(2)10(9)7-16/h5,9-10H,3-4,6-7H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
• InChIKey: DSDLKSCWFNENSC-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4-methyl-1H-imidazole
• IUPAC传统名: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4-methyl-1H-imidazole
• 别名: (3aS,6aS)-1-methyl-5-[(4-methyl-1H-imidazol-2-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 11.241051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0955338
• LogD (pH = 7.4): -1.3234845
• Log P: -0.36567965
• 摩尔折射率: 65.2238 cm^3
• 极化性: 24.72674 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1