8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 545356
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cc2c(OCC2)cc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H23N3O2/c1-18-5-7-20-8-6-19(12-15(20)17(18)21)11-13-2-3-16-14(10-13)4-9-22-16/h2-3,10,15H,4-9,11-12H2,1H3
• InChIKey: OQGGVSUYDQBUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3218747
• LogD (pH = 7.4): 0.36654362
• Log P: 0.8028036
• 摩尔折射率: 85.9001 cm^3
• 极化性: 33.253777 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2