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

• ChemBase编号: 422713
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc(sc1)CCC)C2)C
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C16H23N3O2S/c1-3-4-13-9-12(11-22-13)15(20)19-8-7-18-6-5-17(2)16(21)14(18)10-19/h9,11,14H,3-8,10H2,1-2H3
• InChIKey: RYMYJBTXKZNNLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.712814
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5217104
• LogD (pH = 7.4): 1.5916533
• Log P: 1.592622
• 摩尔折射率: 87.7435 cm^3
• 极化性: 33.31113 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.61
• LOG S: -3.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3