8-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 551922
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C)C)CC
• InChI: InChI=1S/C19H30N4O3/c1-5-21(6-2)12-15-11-16(14(3)26-15)18(24)23-10-9-22-8-7-20(4)19(25)17(22)13-23/h11,17H,5-10,12-13H2,1-4H3
• InChIKey: NHYVTAVRPAGEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.712782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4667428
• LogD (pH = 7.4): -0.6369162
• Log P: 0.19200264
• 摩尔折射率: 102.0369 cm^3
• 极化性: 38.558834 Å^3

Provided by Chembridge

• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.42