8-[2-(quinazolin-4-yloxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 746604
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)COc1c2c(ncn1)cccc2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C17H17N5O4/c23-14-7-18-16(25)13-8-21(5-6-22(13)14)15(24)9-26-17-11-3-1-2-4-12(11)19-10-20-17/h1-4,10,13H,5-9H2,(H,18,25)
• InChIKey: CHLZMPXQCXOTBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.847035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1381135
• LogD (pH = 7.4): -1.1378845
• Log P: -1.1377424
• 摩尔折射率: 89.5884 cm^3
• 极化性: 35.5305 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.22
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3