(2R,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 413050
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-15-6-7-22(16(8-15)17(24)25)12-14-10-20-18(21-11-14)19-9-13-4-2-1-3-5-13/h1-5,10-11,15-16,23H,6-9,12H2,(H,24,25)(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: UZKKXYPNENDHBJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.43042633
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8512114
• LogD (pH = 7.4): -1.9108287
• Log P: -1.8507499
• 摩尔折射率: 95.5716 cm^3
• 极化性: 35.944717 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.24
• LOG S: -3.56
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6