(3S,4S)-1-(4-methylpyrimidin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 435331
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2nc(ccn2)C)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1nccc(n1)C
• InChI: InChI=1S/C14H22N4O/c1-11-5-6-15-14(16-11)18-9-12(13(19)10-18)17-7-3-2-4-8-17/h5-6,12-13,19H,2-4,7-10H2,1H3/t12-,13-/m0/s1
• InChIKey: ASGZRRURXCQUOC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methylpyrimidin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methylpyrimidin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methylpyrimidin-2-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7070987
• LogD (pH = 7.4): 0.057797182
• Log P: 1.0948534
• 摩尔折射率: 75.5132 cm^3
• 极化性: 28.706306 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.36
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2