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

• ChemBase编号: 419743
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4O2S/c1-20-14-18(24)23-10-9-22(13-17(23)19(20)25)12-16-6-5-15(26-16)11-21-7-3-2-4-8-21/h5-6,17H,2-4,7-14H2,1H3/t17-/m1/s1
• InChIKey: GYQGCRCLVLFUHN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-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: (9aR)-2-methyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-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: 17.660654
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2922332
• LogD (pH = 7.4): -0.7084033
• Log P: 0.8574183
• 摩尔折射率: 103.1671 cm^3
• 极化性: 39.903725 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: 1.33
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4