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

• ChemBase编号: 791467
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4O2S/c1-14-19(25)23-10-9-22(13-17(23)18(24)20-14)12-16-6-5-15(26-16)11-21-7-3-2-4-8-21/h5-6,14,17H,2-4,7-13H2,1H3,(H,20,24)/t14-,17-/m1/s1
• InChIKey: PHRPWEKBWSLJPY-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-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-methyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-methyl-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: 11.065722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8469932
• LogD (pH = 7.4): -0.35236284
• Log P: 1.2025065
• 摩尔折射率: 102.7643 cm^3
• 极化性: 39.903725 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: 0.27
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4