(2S,4S)-4-amino-1-{2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 857715
• 分子式: C13H13ClF3N3O4
• 平均质量: 367.7082296
• 单一同位素质量: 367.05466825
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N1[C@H](C(=O)O)C[C@@H](C1)N)C(F)(F)F
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3N3O4/c14-8-1-6(13(15,16)17)3-19(11(8)22)5-10(21)20-4-7(18)2-9(20)12(23)24/h1,3,7,9H,2,4-5,18H2,(H,23,24)/t7-,9-/m0/s1
• InChIKey: QBWINPKRIHGWCG-CBAPKCEASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.358356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7964878
• LogD (pH = 7.4): -2.7981648
• Log P: -2.7948353
• 摩尔折射率: 76.9943 cm^3
• 极化性: 28.827885 Å^3
• 极化表面积: 103.94 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: 0.32
• LOG S: -3.46
• 极化表面积: 105.63 Å^2
• 可自由旋转的化学键: 4