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

• ChemBase编号: 402354
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H32N4O2S/c1-15(2)19-21(27)25-11-10-24(14-18(25)20(26)22-19)13-17-7-6-16(28-17)12-23-8-4-3-5-9-23/h6-7,15,18-19H,3-5,8-14H2,1-2H3,(H,22,26)/t18-,19-/m1/s1
• InChIKey: VXBGHEIRBMEGPO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-isopropyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isopropyl-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: 11.101875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.959525
• LogD (pH = 7.4): 0.5351214
• Log P: 2.0900018
• 摩尔折射率: 111.7599 cm^3
• 极化性: 43.578552 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: 3.18
• LOG S: -0.41
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4