8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 488519
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-12-11(2)22-10-13(12)15(20)19-8-7-18-6-5-17(3)16(21)14(18)9-19/h10,14H,4-9H2,1-3H3
• InChIKey: ALBSGSPYUIZMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.712809
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5912544
• LogD (pH = 7.4): 1.6605163
• Log P: 1.6614748
• 摩尔折射率: 88.2607 cm^3
• 极化性: 33.229565 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2