2-methyl-8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 542277
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-12-16(21-17(20-12)13-6-4-3-5-7-13)19(27)23-8-9-24-14(10-23)18(26)22(2)11-15(24)25/h3-7,14H,8-11H2,1-2H3,(H,20,21)
• InChIKey: DJUWSNGQGWMTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.567043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13754523
• LogD (pH = 7.4): -0.13169557
• Log P: -0.13135783
• 摩尔折射率: 108.9716 cm^3
• 极化性: 37.738724 Å^3
• 极化表面积: 89.61 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: 1.31
• LOG S: -3.0
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2