(3R,4R)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol

• ChemBase编号: 679477
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(c2cc(ncn2)OC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ncnc(c1)OC
• InChI: InChI=1S/C12H19N3O3/c1-3-12(17)4-5-15(7-9(12)16)10-6-11(18-2)14-8-13-10/h6,8-9,16-17H,3-5,7H2,1-2H3/t9-,12-/m1/s1
• InChIKey: XWUCTWKWZUSEBL-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383321
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5532129
• LogD (pH = 7.4): 0.6189788
• Log P: 0.6198871
• 摩尔折射率: 68.2247 cm^3
• 极化性: 25.649277 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.64
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3