methyl 2-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methylacetamido}acetate

• ChemBase编号: 503550
• 分子式: C15H27N3O4
• 平均质量: 313.39258
• 单一同位素质量: 313.20015636
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)C
• InChI: InChI=1S/C15H27N3O4/c1-15(2,3)10-18-7-6-16-14(21)11(18)8-12(19)17(4)9-13(20)22-5/h11H,6-10H2,1-5H3,(H,16,21)
• InChIKey: IUFFLARXVMCHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methylacetamido}acetate
• IUPAC传统名: methyl 2-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methylacetamido}acetate
• 别名: methyl N-{[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.262339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0874634
• LogD (pH = 7.4): -0.5343722
• Log P: -0.2730955
• 摩尔折射率: 81.9635 cm^3
• 极化性: 32.391354 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: 0.28
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6