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

• ChemBase编号: 499043
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4O2S/c1-2-17-20(26)24-11-10-23(14-18(24)19(25)21-17)13-16-7-6-15(27-16)12-22-8-4-3-5-9-22/h6-7,17-18H,2-5,8-14H2,1H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: XJRQXCVETFYKCM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-ethyl-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-ethyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-ethyl-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: 11.085372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3244858
• LogD (pH = 7.4): 0.17015351
• Log P: 1.7250289
• 摩尔折射率: 107.2883 cm^3
• 极化性: 41.740772 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -0.01
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4