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

• ChemBase编号: 688627
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: CN1CC(=O)N2C(C1=O)CN(CC2)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-15-10-13(19)18-8-7-16(9-12(18)14(15)20)11-3-5-17(6-4-11)23(2,21)22/h11-12H,3-10H2,1-2H3
• InChIKey: UPXZQZRZTAKGNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.663757
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3756795
• LogD (pH = 7.4): -3.0763967
• Log P: -2.9553993
• 摩尔折射率: 84.5191 cm^3
• 极化性: 33.71099 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.27
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 1