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

• ChemBase编号: 345643
• 分子式: C12H19N3O
• 平均质量: 221.29876
• 单一同位素质量: 221.15281224
• SMILES: N1(c2nc(ncc2C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1ncc(c(n1)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C12H19N3O/c1-8-5-13-10(3)14-11(8)15-6-9(2)12(4,16)7-15/h5,9,16H,6-7H2,1-4H3/t9-,12+/m1/s1
• InChIKey: ARUTZWHFVJLEGY-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3718195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192724
• LogD (pH = 7.4): 1.7674601
• Log P: 1.7880675
• 摩尔折射率: 65.0435 cm^3
• 极化性: 24.145906 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.41
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1