(2S)-1-(3-fluoropyridine-4-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 319510
• 分子式: C20H17FN4O2S
• 平均质量: 396.4379832
• 单一同位素质量: 396.10562502
• SMILES: C(=O)(N1[C@H](C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)c1c(F)cncc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccncc1F)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H17FN4O2S/c21-16-10-22-8-7-15(16)20(27)25-9-1-2-18(25)19(26)24-14-5-3-13(4-6-14)17-11-28-12-23-17/h3-8,10-12,18H,1-2,9H2,(H,24,26)/t18-/m0/s1
• InChIKey: RRKIVTVQXLYCQE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(3-fluoropyridine-4-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(3-fluoropyridine-4-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-fluoroisonicotinoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 104.6101 cm^3
• 极化性: 39.942535 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.043678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4180799
• LogD (pH = 7.4): 2.418173
• Log P: 2.4181752

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.85