(3R,9aR)-3-(hydroxymethyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 627943
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4O3S/c24-13-16-19(26)23-9-8-22(12-17(23)18(25)20-16)11-15-5-4-14(27-15)10-21-6-2-1-3-7-21/h4-5,16-17,24H,1-3,6-13H2,(H,20,25)/t16-,17-/m1/s1
• InChIKey: SOTVCFAWRXRXSU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(hydroxymethyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-(hydroxymethyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-(hydroxymethyl)-8-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.635912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8935926
• LogD (pH = 7.4): -1.3991041
• Log P: 0.031265188
• 摩尔折射率: 104.308 cm^3
• 极化性: 40.55098 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: 0.55
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5