8-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 588288
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1c(cc(c(c1)Cl)OC)OC)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCN2C(C1)C(=O)N(CC2)C)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-19-4-6-21-7-5-20(11-14(21)17(19)22)10-12-8-13(18)16(24-3)9-15(12)23-2/h8-9,14H,4-7,10-11H2,1-3H3
• InChIKey: NVMSUSYUZITPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(5-chloro-2,4-dimethoxybenzyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.028569663
• LogD (pH = 7.4): 1.1278872
• Log P: 1.2092885
• 摩尔折射率: 93.8585 cm^3
• 极化性: 36.647266 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.7
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4