2-tert-butyl-5-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 855948
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)(C)C)O)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-18(2,3)17-19-9-12(15(24)20-17)16(25)22-10-13(14(23)11-22)21-7-5-4-6-8-21/h9,13-14,23H,4-8,10-11H2,1-3H3,(H,19,20,24)/t13-,14-/m0/s1
• InChIKey: KKWGMBBUGVKTJK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.888758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27953908
• LogD (pH = 7.4): 2.029823
• Log P: 2.6281695
• 摩尔折射率: 96.0401 cm^3
• 极化性: 36.56808 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3