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

• ChemBase编号: 773653
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)Cc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C16H21N3O3/c1-17-6-7-18-8-9-19(11-14(18)16(17)22)15(21)10-12-2-4-13(20)5-3-12/h2-5,14,20H,6-11H2,1H3
• InChIKey: YDGILPLQQKOGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18265902
• LogD (pH = 7.4): -0.051667303
• Log P: -0.04621795
• 摩尔折射率: 82.4887 cm^3
• 极化性: 31.85066 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.27
• LOG S: -2.77
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2