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

• ChemBase编号: 682043
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1sc(cc1)C(=O)C)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(19)12-3-4-13(22-12)15(21)18-8-7-17-6-5-16(2)14(20)11(17)9-18/h3-4,11H,5-9H2,1-2H3
• InChIKey: FPANHORREJYAAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686083
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12448573
• LogD (pH = 7.4): -0.11990839
• Log P: -0.1198497
• 摩尔折射率: 83.5332 cm^3
• 极化性: 31.678234 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.28
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2