8-(2-methoxypyridine-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 638122
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cc(ncc1)OC)C2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C14H16N4O4/c1-22-11-6-9(2-3-15-11)14(21)17-4-5-18-10(8-17)13(20)16-7-12(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,20)
• InChIKey: OXZOYAYWRFTJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxypyridine-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-methoxypyridine-4-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(2-methoxyisonicotinoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.555156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6276604
• LogD (pH = 7.4): -1.6279013
• Log P: -1.6276319
• 摩尔折射率: 75.8606 cm^3
• 极化性: 28.782293 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.4
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2