8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 730944
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CCC(=O)N1CC2N(CC1)CCNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c24-16(23-11-10-22-9-8-19-18(25)14(22)12-23)7-6-15-20-17(21-26-15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,25)
• InChIKey: JLUDGWAYOVFMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.581836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.534583
• LogD (pH = 7.4): 0.62654877
• Log P: 0.62785786
• 摩尔折射率: 105.6647 cm^3
• 极化性: 36.64682 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.15
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4