(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 495577
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1cc(nc(n1)N1C[C@H]([C@@](C1)(C)O)C)C1CCC1
• InChI: InChI=1S/C15H23N3O/c1-10-8-18(9-15(10,3)19)14-16-11(2)7-13(17-14)12-5-4-6-12/h7,10,12,19H,4-6,8-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: CLSONXDVMOFGGA-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.286886
• LogD (pH = 7.4): 2.340935
• Log P: 2.3416708
• 摩尔折射率: 76.1936 cm^3
• 极化性: 28.93951 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: 2.82
• LOG S: -3.52
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2