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

• ChemBase编号: 620623
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C26H34N4O3S/c31-25-24-17-29(16-22-10-9-21(34-22)15-28-11-5-2-6-12-28)13-14-30(24)26(32)23(27-25)19-33-18-20-7-3-1-4-8-20/h1,3-4,7-10,23-24H,2,5-6,11-19H2,(H,27,31)/t23-,24+/m0/s1
• InChIKey: JQHQNTHYQLMQCE-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)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-[(benzyloxy)methyl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)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: 10.776157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5261985
• LogD (pH = 7.4): 0.9683976
• Log P: 2.42451
• 摩尔折射率: 133.6718 cm^3
• 极化性: 52.01594 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8