N-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide

• ChemBase编号: 851920
• 分子式: C12H23N3O4S
• 平均质量: 305.39372
• 单一同位素质量: 305.14092723
• SMILES: S(=O)(=O)(N(CCC(=O)N1C(C(=O)N(CC1)CC)C)C)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H23N3O4S/c1-5-14-8-9-15(10(2)12(14)17)11(16)6-7-13(3)20(4,18)19/h10H,5-9H2,1-4H3
• InChIKey: UKPMWWPOKXUXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide
• 别名: N-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8600518
• LogD (pH = 7.4): -1.8600518
• Log P: -1.8600518
• 摩尔折射率: 75.2336 cm^3
• 极化性: 29.949799 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: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.4
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4