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

• ChemBase编号: 469704
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H32N4O3S/c30-19-6-4-18(5-7-19)14-22-25(32)29-13-12-28(17-23(29)24(31)26-22)16-21-9-8-20(33-21)15-27-10-2-1-3-11-27/h4-9,22-23,30H,1-3,10-17H2,(H,26,31)/t22-,23+/m0/s1
• InChIKey: FYWPRDZVBQSIFR-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-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: 9.587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4920106
• LogD (pH = 7.4): 1.0010248
• Log P: 2.176168
• 摩尔折射率: 129.3642 cm^3
• 极化性: 50.093117 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -1.12
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6