methyl 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 864062
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nc(C)cc(n1)C(=O)OC
• InChI: InChI=1S/C15H23N3O3/c1-5-11-9-18(7-6-15(11,3)20)14-16-10(2)8-12(17-14)13(19)21-4/h8,11,20H,5-7,9H2,1-4H3/t11-,15+/m0/s1
• InChIKey: ZQFPMLZMVSETNK-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: methyl 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylate
• 别名: methyl 2-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.708092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6793094
• LogD (pH = 7.4): 1.6797851
• Log P: 1.6797913
• 摩尔折射率: 80.7216 cm^3
• 极化性: 30.529514 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.55
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4