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

• ChemBase编号: 829476
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H21N3O/c1-5-11-9(2)6-14-12(15-11)16-7-10(3)13(4,17)8-16/h6,10,17H,5,7-8H2,1-4H3/t10-,13+/m1/s1
• InChIKey: CIBGRFSGKKZOGT-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1917078
• LogD (pH = 7.4): 2.1997888
• Log P: 2.1998928
• 摩尔折射率: 69.27 cm^3
• 极化性: 25.987057 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: 2.42
• LOG S: -2.98
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2