(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 712206
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H20FN3O4/c1-10-14(18(25)22-11(2)21-10)7-17(24)23-8-15(16(9-23)19(26)27)12-3-5-13(20)6-4-12/h3-6,15-16H,7-9H2,1-2H3,(H,26,27)(H,21,22,25)/t15-,16+/m0/s1
• InChIKey: IKZAYUCDJARBJA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1245933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1113365
• LogD (pH = 7.4): -2.8100386
• Log P: 0.27920383
• 摩尔折射率: 95.8178 cm^3
• 极化性: 36.003845 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4