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

• ChemBase编号: 424629
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1cc(N)ccn1)C2
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H17N5O3/c1-17-8-12(20)19-5-4-18(7-11(19)14(17)22)13(21)10-6-9(15)2-3-16-10/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16)
• InChIKey: BOHKHZIVTVNCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.391438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3763402
• LogD (pH = 7.4): -2.2851253
• Log P: -2.2838178
• 摩尔折射率: 78.309 cm^3
• 极化性: 29.214478 Å^3
• 极化表面积: 99.84 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: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.15
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 1