(2S)-1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 716922
• 分子式: C17H15Cl2N3O4
• 平均质量: 396.2247
• 单一同位素质量: 395.04396134
• SMILES: C(=O)(N1[C@H](C(=O)O)CCC1)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H15Cl2N3O4/c18-11-3-1-4-12(19)9(11)7-14-20-8-10(15(23)21-14)16(24)22-6-2-5-13(22)17(25)26/h1,3-4,8,13H,2,5-7H2,(H,25,26)(H,20,21,23)/t13-/m0/s1
• InChIKey: QSACEULUEHGISX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}pyrrolidine-2-carboxylic acid
• 别名: 1-{[2-(2,6-dichlorobenzyl)-4-hydroxypyrimidin-5-yl]carbonyl}-L-proline

理论计算性质

JChem

• Acid pKa: 2.774389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1398991
• LogD (pH = 7.4): 0.25864494
• Log P: 3.8114693
• 摩尔折射率: 96.2153 cm^3
• 极化性: 36.28117 Å^3
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.06
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4