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

• ChemBase编号: 597649
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CCc1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C17H21F2N3O2/c1-20-6-7-21-8-9-22(11-15(21)17(20)24)16(23)5-3-12-2-4-13(18)10-14(12)19/h2,4,10,15H,3,5-9,11H2,1H3
• InChIKey: XJHCDZWCJMJCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.72489
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8598178
• LogD (pH = 7.4): 0.9854581
• Log P: 0.9873199
• 摩尔折射率: 85.5416 cm^3
• 极化性: 32.500015 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3