8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 351655
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: C12N(C(=O)CNC1=O)CCN(c1nc3[nH]ccc3cc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O2/c20-12-7-16-14(21)10-8-18(5-6-19(10)12)11-2-1-9-3-4-15-13(9)17-11/h1-4,10H,5-8H2,(H,15,17)(H,16,21)
• InChIKey: AOFLZZRHWSYDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(1H-pyrrolo[2,3-b]pyridin-6-yl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.42704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71979797
• LogD (pH = 7.4): -0.20726977
• Log P: -0.19368519
• 摩尔折射率: 75.9933 cm^3
• 极化性: 28.991985 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: -2.55
• LOG S: -0.41
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1