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

• ChemBase编号: 833590
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C26H34N4O2S/c1-27-23(16-20-8-4-2-5-9-20)26(32)30-15-14-29(19-24(30)25(27)31)18-22-11-10-21(33-22)17-28-12-6-3-7-13-28/h2,4-5,8-11,23-24H,3,6-7,12-19H2,1H3/t23-,24+/m0/s1
• InChIKey: HBGMSQBWDCQIEP-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-2-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-benzyl-2-methyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-2-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: 17.609013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0272323
• LogD (pH = 7.4): 1.5212935
• Log P: 3.082509
• 摩尔折射率: 132.28 cm^3
• 极化性: 51.31968 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 4.41
• LOG S: -0.53
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6