(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 783110
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C14H23N3O/c1-6-12-10(3)15-11(4)16-13(12)17-7-9(2)14(5,18)8-17/h9,18H,6-8H2,1-5H3/t9-,14+/m1/s1
• InChIKey: HOIBBUMISPZVKH-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.371819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.193669
• LogD (pH = 7.4): 2.3270898
• Log P: 2.4090345
• 摩尔折射率: 74.236 cm^3
• 极化性: 27.747177 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.46
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2