8-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 623818
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)NCC2)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C18H21N3O3S/c22-15-4-3-12(16-2-1-9-25-16)13(15)10-17(23)21-8-7-20-6-5-19-18(24)14(20)11-21/h1-2,9,14H,3-8,10-11H2,(H,19,24)
• InChIKey: LFRBUQIBSJDHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.90806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39090443
• LogD (pH = 7.4): 0.412501
• Log P: 0.41278362
• 摩尔折射率: 94.8756 cm^3
• 极化性: 36.474106 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3