8-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 643150
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)C1=CC(=O)CC(O1)(C)C)C2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C15H19N3O5/c1-15(2)6-9(19)5-11(23-15)14(22)17-3-4-18-10(8-17)13(21)16-7-12(18)20/h5,10H,3-4,6-8H2,1-2H3,(H,16,21)
• InChIKey: CRDLZUYCLYUKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.20811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9592013
• LogD (pH = 7.4): -1.95926
• Log P: -1.9592001
• 摩尔折射率: 80.0006 cm^3
• 极化性: 30.483953 Å^3
• 极化表面积: 96.02 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: 1
• Log P: -0.11
• LOG S: -2.76
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 1