(3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 379333
• 分子式: C13H18ClN3O3
• 平均质量: 299.75332
• 单一同位素质量: 299.10366913
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)nc(ncc1Cl)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C13H18ClN3O3/c1-3-13(20)4-5-17(7-10(13)18)12(19)11-9(14)6-15-8(2)16-11/h6,10,18,20H,3-5,7H2,1-2H3/t10-,13-/m1/s1
• InChIKey: KEDULBCKIZESIU-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(5-chloro-2-methylpyrimidin-4-yl)carbonyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.040077202
• LogD (pH = 7.4): 0.040080134
• Log P: 0.04008063
• 摩尔折射率: 74.6349 cm^3
• 极化性: 28.587172 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.85
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2