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

• ChemBase编号: 633145
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H32N4O2S/c30-24-23-18-28(17-21-10-9-20(32-21)16-27-11-5-2-6-12-27)13-14-29(23)25(31)22(26-24)15-19-7-3-1-4-8-19/h1,3-4,7-10,22-23H,2,5-6,11-18H2,(H,26,30)/t22-,23+/m0/s1
• InChIKey: YYEHTPMEUIXRET-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-benzyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-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: 11.071127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1907009
• LogD (pH = 7.4): 1.3039527
• Log P: 2.8588328
• 摩尔折射率: 127.3833 cm^3
• 极化性: 49.478855 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6