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

• ChemBase编号: 762895
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(oc(nn1)CCC)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: CCCc1nnc(o1)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C13H21N5O2/c1-3-4-11-14-15-13(20-11)18-8-7-17-6-5-16(2)12(19)10(17)9-18/h10H,3-9H2,1-2H3
• InChIKey: SNYHFBQAVMEUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.03
• LOG S: -2.57
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 76.0807 cm^3
• 极化性: 28.099453 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.698854
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.047005437
• LogD (pH = 7.4): 0.02016517
• Log P: 0.021092396