N-{[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 651662
• 分子式: C13H19ClFN5O2
• 平均质量: 331.7736632
• 单一同位素质量: 331.12113077
• SMILES: n1c(n[nH]c1CCC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CC)Cl
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1[nH]nc(n1)Cl)F
• InChI: InChI=1S/C13H19ClFN5O2/c1-2-11(21)16-6-9-5-8(15)7-20(9)12(22)4-3-10-17-13(14)19-18-10/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18,19)/t8-,9-/m0/s1
• InChIKey: YRPJXWBAGGUWCN-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: N-{[(2S,4S)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• 别名: N-({(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.018590424
• LogD (pH = 7.4): -0.023395834
• Log P: 0.019154847
• 摩尔折射率: 80.2252 cm^3
• 极化性: 30.140757 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.74
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6