8-(7-fluoro-2-methylquinoline-4-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 655065
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)C
• InChI: InChI=1S/C19H19FN4O3/c1-11-7-14(13-4-3-12(20)8-15(13)21-11)18(26)23-5-6-24-16(9-23)19(27)22(2)10-17(24)25/h3-4,7-8,16H,5-6,9-10H2,1-2H3
• InChIKey: UZACUDLKOCFIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-fluoro-2-methylquinoline-4-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(7-fluoro-2-methylquinoline-4-carbonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.75
• LOG S: -2.57
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.19247796
• LogD (pH = 7.4): -0.19135725
• Log P: -0.19134295
• 摩尔折射率: 94.8667 cm^3
• 极化性: 36.94593 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.393318
• 质子受体: 4
• 质子供体: 0