methyl 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 572917
• 分子式: C14H22N2O5
• 平均质量: 298.33488
• 单一同位素质量: 298.15287181
• SMILES: N1(C(=O)C2(COC)CCC2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCNC(=O)C1CC(=O)OC
• InChI: InChI=1S/C14H22N2O5/c1-20-9-14(4-3-5-14)13(19)16-7-6-15-12(18)10(16)8-11(17)21-2/h10H,3-9H2,1-2H3,(H,15,18)
• InChIKey: RAEJSVSHJTXJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl (1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-oxopiperazin-2-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.973562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64416355
• LogD (pH = 7.4): -0.64416355
• Log P: -0.6441634
• 摩尔折射率: 73.4193 cm^3
• 极化性: 29.06002 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.28
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6