8-(5-chloro-2-fluorobenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 373876
• 分子式: C15H17ClFN3O2
• 平均质量: 325.7657832
• 单一同位素质量: 325.0993327
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1c(ccc(c1)Cl)F)C2)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C)F
• InChI: InChI=1S/C15H17ClFN3O2/c1-18-4-5-19-6-7-20(9-13(19)15(18)22)14(21)11-8-10(16)2-3-12(11)17/h2-3,8,13H,4-7,9H2,1H3
• InChIKey: TZQRTGFTFIEDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2-fluorobenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(5-chloro-2-fluorobenzoyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(5-chloro-2-fluorobenzoyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.71277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9652515
• LogD (pH = 7.4): 1.0231384
• Log P: 1.0239286
• 摩尔折射率: 81.4776 cm^3
• 极化性: 30.821295 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1