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

• ChemBase编号: 487586
• 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)CCC)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H32N4O2S/c1-2-6-18-21(27)25-12-11-24(15-19(25)20(26)22-18)14-17-8-7-16(28-17)13-23-9-4-3-5-10-23/h7-8,18-19H,2-6,9-15H2,1H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: JFJKMKFPUGNXFM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.137639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8799424
• LogD (pH = 7.4): 0.61471015
• Log P: 2.1695976
• 摩尔折射率: 111.8893 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -0.4
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4