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

• ChemBase编号: 851041
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H24N4O3/c1-5-20-10(2)6-13(11(20)3)16(23)18-12-7-14-17(24)19(4)9-15(22)21(14)8-12/h6,12,14H,5,7-9H2,1-4H3,(H,18,23)/t12-,14-/m0/s1
• InChIKey: DFGFIVMQWFINEI-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6675284
• LogD (pH = 7.4): -0.6675282
• Log P: -0.6675282
• 摩尔折射率: 90.4799 cm^3
• 极化性: 33.757607 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.39
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3