2-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 776341
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(c(o1)C)CN1CC2C(=O)N(CCN2CC1)C)c1c(ccs1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H24N4O2S/c1-12-4-9-25-16(12)17-19-14(13(2)24-17)10-21-6-8-22-7-5-20(3)18(23)15(22)11-21/h4,9,15H,5-8,10-11H2,1-3H3
• InChIKey: LAVJHYBCNSODFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.98739
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.048769012
• LogD (pH = 7.4): 1.3404304
• Log P: 1.4588506
• 摩尔折射率: 108.4969 cm^3
• 极化性: 38.167133 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3