N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 529762
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(C(=O)N[C@@H]2C[C@@H]3N(C(=O)CN(C3=O)C)C2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)C
• InChI: InChI=1S/C16H23N5O3/c1-5-21-10(3)14(9(2)18-21)15(23)17-11-6-12-16(24)19(4)8-13(22)20(12)7-11/h11-12H,5-8H2,1-4H3,(H,17,23)/t11-,12+/m1/s1
• InChIKey: PTNFPLKFTIRGON-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9361925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.61188
• LogD (pH = 7.4): -1.6114254
• Log P: -1.6114194
• 摩尔折射率: 99.1696 cm^3
• 极化性: 32.901176 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.86
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3