8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 662586
• 分子式: C12H14ClN3O2S
• 平均质量: 299.77646
• 单一同位素质量: 299.04952538
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C12H14ClN3O2S/c13-10-2-1-8(19-10)6-15-3-4-16-9(7-15)12(18)14-5-11(16)17/h1-2,9H,3-7H2,(H,14,18)
• InChIKey: JFQOEYBRRWWFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(5-chlorothiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-chloro-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.325101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15590492
• LogD (pH = 7.4): 0.4612925
• Log P: 0.47958058
• 摩尔折射率: 71.7663 cm^3
• 极化性: 28.24615 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2