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

• ChemBase编号: 620927
• 分子式: C13H22N2O4
• 平均质量: 270.32478
• 单一同位素质量: 270.15795719
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C13H22N2O4/c1-19-11(16)7-14-9-13(18)5-2-6-15(12(13)17)8-10-3-4-10/h10,14,18H,2-9H2,1H3
• InChIKey: OWADVCMNLKEDBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98771226
• LogD (pH = 7.4): -0.6723785
• Log P: -0.66642135
• 摩尔折射率: 68.7326 cm^3
• 极化性: 27.401114 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.5
• LOG S: -1.67
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6