2-methyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 658467
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)cc(oc1C)C(C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)15-9-13(12(3)23-15)16(21)20-8-7-19-6-5-18(4)17(22)14(19)10-20/h9,11,14H,5-8,10H2,1-4H3
• InChIKey: QSKSGNMSACWAHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.712782
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6420451
• LogD (pH = 7.4): 0.70320714
• Log P: 0.70404536
• 摩尔折射率: 88.2648 cm^3
• 极化性: 33.287468 Å^3
• 极化表面积: 57.0 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: 2.38
• LOG S: -3.56
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2