8-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 588074
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-9-11(22-14(15-9)21-3)13(20)18-7-6-17-5-4-16(2)12(19)10(17)8-18/h10H,4-8H2,1-3H3
• InChIKey: UNWKOSSYBHSUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.711792
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29401627
• LogD (pH = 7.4): -0.2738995
• Log P: -0.2736369
• 摩尔折射率: 81.9769 cm^3
• 极化性: 31.381908 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2