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

• ChemBase编号: 602130
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1sc(cc1)CN1CCCC1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-19-13-17(23)22-9-8-21(12-16(22)18(19)24)11-15-5-4-14(25-15)10-20-6-2-3-7-20/h4-5,16H,2-3,6-13H2,1H3
• InChIKey: TUWZQFNQJQTYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-{[5-(pyrrolidin-1-ylmethyl)-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): -3.8001704
• LogD (pH = 7.4): -1.2734205
• Log P: 0.41284966
• 摩尔折射率: 98.5661 cm^3
• 极化性: 38.067505 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: 1.91
• LOG S: -3.48
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4