3-[methyl({2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 656718
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CC(=O)N(c3c(C)cccc3)CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C18H25N3O4S/c1-14-5-3-4-6-16(14)21-9-8-20(12-18(21)23)17(22)11-19(2)15-7-10-26(24,25)13-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: PXIFPSOZAJSQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 4-[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylglycyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299722
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9579777
• LogD (pH = 7.4): -0.795624
• Log P: -0.7931064
• 摩尔折射率: 98.7893 cm^3
• 极化性: 39.041496 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4