2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 413058
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)CC1(c2ncc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C20H29N5O2/c1-15-3-4-17(22-11-15)20(5-7-21-8-6-20)14-24-9-10-25-16(12-24)19(27)23(2)13-18(25)26/h3-4,11,16,21H,5-10,12-14H2,1-2H3
• InChIKey: GWLDXTUINZDVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.672737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6483
• LogD (pH = 7.4): -3.2581115
• Log P: -0.40637544
• 摩尔折射率: 103.1756 cm^3
• 极化性: 40.189148 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.75
• LOG S: -2.55
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3