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

• ChemBase编号: 596452
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CC
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC
• InChI: InChI=1S/C22H27N5O3/c1-3-8-18-16(12-23-27(18)15-9-6-5-7-10-15)20(28)24-14-11-19-21(29)25-17(4-2)22(30)26(19)13-14/h5-7,9-10,12,14,17,19H,3-4,8,11,13H2,1-2H3,(H,24,28)(H,25,29)/t14-,17-,19-/m0/s1
• InChIKey: DRUNITZOAMSJEN-FNHZYXHNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3930433
• LogD (pH = 7.4): 1.3929013
• Log P: 1.3930625
• 摩尔折射率: 112.534 cm^3
• 极化性: 43.239864 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.62
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3