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

• ChemBase编号: 321823
• 分子式: C17H22FN7O2
• 平均质量: 375.4006832
• 单一同位素质量: 375.1819012
• SMILES: n1n(cc(n1)CN(C(=O)Nc1ccc(F)cc1)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN7O2/c1-19-16(26)15-7-14(8-20-15)25-10-13(22-23-25)9-24(2)17(27)21-12-5-3-11(18)4-6-12/h3-6,10,14-15,20H,7-9H2,1-2H3,(H,19,26)(H,21,27)/t14-,15-/m0/s1
• InChIKey: DZJMDDYNIYAHCJ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.070973
• LogD (pH = 7.4): -1.678064
• Log P: 0.01086544
• 摩尔折射率: 108.7981 cm^3
• 极化性: 36.53496 Å^3
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.31
• LOG S: -2.13
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5