(3R,4R)-3-cyclobutyl-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 408622
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H26N4O/c1-13-11-24(12-20(13,25)16-5-4-6-16)19-21-10-9-18(23-19)17-8-7-14(2)22-15(17)3/h7-10,13,16,25H,4-6,11-12H2,1-3H3/t13-,20+/m1/s1
• InChIKey: KLFFQLQOFLKPBP-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.9340315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3129778
• LogD (pH = 7.4): 2.7896574
• Log P: 2.801047
• 摩尔折射率: 98.5951 cm^3
• 极化性: 39.006077 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.61
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3