(3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 500401
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2c(c(ncn2)C)C)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1ncnc(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-11-12(2)16-10-17-15(11)19-8-13(14(20)9-19)18-6-4-3-5-7-18/h10,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: WZCMDOMKFUNIHZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5,6-dimethylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5431651
• LogD (pH = 7.4): 0.4552088
• Log P: 1.5239463
• 摩尔折射率: 80.9219 cm^3
• 极化性: 30.466152 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: 0.88
• LOG S: -1.09
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2