(2S,4R)-4-[4-({[(6-chloropyridin-3-yl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 341321
• 分子式: C15H19ClN8O2
• 平均质量: 378.81676
• 单一同位素质量: 378.13194957
• SMILES: n1n(cc(n1)CNC(=O)Nc1cnc(Cl)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C15H19ClN8O2/c1-17-14(25)12-4-11(7-18-12)24-8-10(22-23-24)6-20-15(26)21-9-2-3-13(16)19-5-9/h2-3,5,8,11-12,18H,4,6-7H2,1H3,(H,17,25)(H2,20,21,26)/t11-,12+/m1/s1
• InChIKey: DEOQLVAAYNIDLQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[4-({[(6-chloropyridin-3-yl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[4-({[(6-chloropyridin-3-yl)carbamoyl]amino}methyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-{4-[({[(6-chloropyridin-3-yl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216392
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.83083
• LogD (pH = 7.4): -2.43798
• Log P: -0.7489631
• 摩尔折射率: 107.3942 cm^3
• 极化性: 36.099033 Å^3
• 极化表面积: 125.86 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: 6
• 质子供体: 4
• Log P: -1.24
• LOG S: -2.21
• 极化表面积: 125.86 Å^2
• 可自由旋转的化学键: 5