methyl 2-({[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 782651
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(CC(=O)OC)C)O
• Canonical SMILES: COC(=O)CN(CC1(O)CCCN(C1=O)CC1CCC1)C
• InChI: InChI=1S/C15H26N2O4/c1-16(10-13(18)21-2)11-15(20)7-4-8-17(14(15)19)9-12-5-3-6-12/h12,20H,3-11H2,1-2H3
• InChIKey: LGLOFXGBVFWILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[1-(cyclobutylmethyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 12.442281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91124666
• LogD (pH = 7.4): 0.10557009
• Log P: 0.16119526
• 摩尔折射率: 78.6283 cm^3
• 极化性: 31.062962 Å^3
• 极化表面积: 70.08 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: 1.72
• LOG S: -1.15
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6