8-[2-(adamantan-1-yl)acetyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 381027
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O3/c1-21-12-18(25)23-3-2-22(11-16(23)19(21)26)17(24)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-16H,2-12H2,1H3
• InChIKey: UFMJILTYXRPDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(adamantan-1-yl)acetyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-(adamantan-1-yl)acetyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(1-adamantylacetyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.405071
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.058511004
• LogD (pH = 7.4): 0.058512148
• Log P: 0.058512162
• 摩尔折射率: 95.7608 cm^3
• 极化性: 37.586567 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2