(2S,4R)-4-(4-{[2-(4-fluorophenyl)acetamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 559894
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: n1n(cc(n1)CNC(=O)Cc1ccc(F)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN6O2/c1-19-17(26)15-7-14(9-20-15)24-10-13(22-23-24)8-21-16(25)6-11-2-4-12(18)5-3-11/h2-5,10,14-15,20H,6-9H2,1H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1
• InChIKey: SAWUONGCQWORDN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[2-(4-fluorophenyl)acetamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[2-(4-fluorophenyl)acetamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[4-({[(4-fluorophenyl)acetyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.051686
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3680418
• LogD (pH = 7.4): -1.9752041
• Log P: -0.2861698
• 摩尔折射率: 103.4915 cm^3
• 极化性: 35.386326 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: -1.78
• LOG S: -1.62
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6