(3S,9aR)-3-(hydroxymethyl)-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 512810
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C15H20N4O3/c1-10-3-2-4-11(16-10)7-18-5-6-19-13(8-18)14(21)17-12(9-20)15(19)22/h2-4,12-13,20H,5-9H2,1H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: CBWPWFDTUYSZRM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(hydroxymethyl)-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(hydroxymethyl)-8-[(6-methylpyridin-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(hydroxymethyl)-8-[(6-methyl-2-pyridinyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.68417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1822693
• LogD (pH = 7.4): -1.6980544
• Log P: -1.6863176
• 摩尔折射率: 78.8617 cm^3
• 极化性: 30.92128 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.37
• LOG S: 0.77
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3