8-(4-methyl-5-phenylthiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 788956
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1sc(c(c1)C)c1ccccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O3S/c1-12-9-15(26-17(12)13-5-3-2-4-6-13)19(25)21-7-8-22-14(11-21)18(24)20-10-16(22)23/h2-6,9,14H,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: WVOUURPSHCPFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-5-phenylthiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(4-methyl-5-phenylthiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(4-methyl-5-phenyl-2-thienyl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.120888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2234875
• LogD (pH = 7.4): 1.2234153
• Log P: 1.2234885
• 摩尔折射率: 98.0922 cm^3
• 极化性: 38.40323 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2