8-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 746927
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11-20-15(12-5-3-2-4-6-12)16(26-11)18(25)21-7-8-22-13(10-21)17(24)19-9-14(22)23/h2-6,13H,7-10H2,1H3,(H,19,24)
• InChIKey: IUTWHTOCKNUEHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.969666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10061202
• LogD (pH = 7.4): 0.100523055
• Log P: 0.10062685
• 摩尔折射率: 95.4382 cm^3
• 极化性: 37.55232 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2