N-(adamantan-1-yl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 537297
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)NC13CC4CC(C3)CC(C1)C4)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4O3/c1-21-11-16(24)23-3-2-22(10-15(23)17(21)25)18(26)20-19-7-12-4-13(8-19)6-14(5-12)9-19/h12-15H,2-11H2,1H3,(H,20,26)
• InChIKey: XDNGEEDSEWTWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-1-adamantyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.31
• LOG S: -3.81
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.49570802
• LogD (pH = 7.4): -0.4957072
• Log P: -0.49570718
• 摩尔折射率: 94.6572 cm^3
• 极化性: 36.906532 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 15.020718
• 质子受体: 3
• 质子供体: 1