8-(3,4-diethoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 444566
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc(c(cc1)OCC)OCC)C2)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H27N3O4/c1-4-25-16-7-6-14(12-17(16)26-5-2)18(23)22-11-10-21-9-8-20(3)19(24)15(21)13-22/h6-7,12,15H,4-5,8-11,13H2,1-3H3
• InChIKey: LKQSJSWOUZIRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.71283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59069043
• LogD (pH = 7.4): 0.6742785
• Log P: 0.6754554
• 摩尔折射率: 98.88 cm^3
• 极化性: 37.918175 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5