3-(2-ethyl-1H-imidazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 525652
• 分子式: C13H21FN4O
• 平均质量: 268.3304432
• 单一同位素质量: 268.16993953
• SMILES: n1(c(ncc1)CC)CCC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCc1nccn1CCC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C13H21FN4O/c1-2-12-15-4-6-18(12)5-3-13(19)17-9-11-7-10(14)8-16-11/h4,6,10-11,16H,2-3,5,7-9H2,1H3,(H,17,19)/t10-,11-/m0/s1
• InChIKey: CZQWTAZUWVDAAT-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.257803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.119135
• LogD (pH = 7.4): -1.8026254
• Log P: -0.12166278
• 摩尔折射率: 70.0414 cm^3
• 极化性: 27.219267 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: -0.68
• LOG S: -1.89
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6