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

• ChemBase编号: 753781
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Cn1ncc3c1cccc3)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C16H17N5O3/c22-14-8-17-16(24)13-9-19(5-6-20(13)14)15(23)10-21-12-4-2-1-3-11(12)7-18-21/h1-4,7,13H,5-6,8-10H2,(H,17,24)
• InChIKey: OQWQTNMLZBLFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1137905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5796195
• LogD (pH = 7.4): -1.579682
• Log P: -1.5796075
• 摩尔折射率: 95.3003 cm^3
• 极化性: 33.41119 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.98
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2