(3S,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 665645
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)CC)C)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cn(nc1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-4-6-14-17(24)22-10-13(7-15(22)16(23)19-14)18-8-12-9-21(5-2)20-11(12)3/h9,13-15,18H,4-8,10H2,1-3H3,(H,19,23)/t13-,14-,15-/m0/s1
• InChIKey: WSXYUUFDGFGKDF-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-3-propyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.067241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7159736
• LogD (pH = 7.4): -1.0067089
• Log P: -0.0147690745
• 摩尔折射率: 102.015 cm^3
• 极化性: 35.264637 Å^3
• 极化表面积: 79.26 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: 0.93
• LOG S: -1.33
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3