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

• ChemBase编号: 735804
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1nc(ccc1)C)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C16H22N4O3/c1-10-4-3-5-12(17-10)8-19-6-7-20-13(9-19)15(22)18-14(11(2)21)16(20)23/h3-5,11,13-14,21H,6-9H2,1-2H3,(H,18,22)/t11-,13+,14+/m0/s1
• InChIKey: WUXCZPSWNBNKFU-IACUBPJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[(6-methylpyridin-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-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: 10.718738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7656938
• LogD (pH = 7.4): -1.2814633
• Log P: -1.2697425
• 摩尔折射率: 83.2805 cm^3
• 极化性: 32.753822 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: -0.06
• LOG S: 0.64
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3