2-methyl-8-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 501663
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C17H20N6O2/c1-20-12-15(24)23-9-8-21(11-14(23)16(20)25)10-13-4-2-7-22(13)17-18-5-3-6-19-17/h2-7,14H,8-12H2,1H3
• InChIKey: WQTHVVRJTYYZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.659931
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4022788
• LogD (pH = 7.4): -0.39678848
• Log P: -0.34286994
• 摩尔折射率: 102.0486 cm^3
• 极化性: 34.948036 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.18
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3