2-methyl-8-(4-phenoxybutanoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 738350
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CCCOc1ccccc1)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)CCCOc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c1-19-9-10-20-11-12-21(14-16(20)18(19)23)17(22)8-5-13-24-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: ZIOBSQISSURYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.724897
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3380829
• LogD (pH = 7.4): 0.46372324
• Log P: 0.46558505
• 摩尔折射率: 91.2024 cm^3
• 极化性: 35.59915 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.82
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5