8-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 854379
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H18FN5O2/c1-20-9-15(23)22-5-4-21(7-13(22)16(20)24)8-14-18-11-3-2-10(17)6-12(11)19-14/h2-3,6,13H,4-5,7-9H2,1H3,(H,18,19)
• InChIKey: XHRZJKHEAAMVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.080239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80718535
• LogD (pH = 7.4): -0.48386833
• Log P: -0.4775388
• 摩尔折射率: 84.2623 cm^3
• 极化性: 33.3977 Å^3
• 极化表面积: 72.54 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: 1.44
• LOG S: -2.85
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2