2-(2,5-dimethylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 441221
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: c1(CC(=O)NC[C@H]2NC[C@H](C2)F)c(ccc(c1)C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C15H21FN2O/c1-10-3-4-11(2)12(5-10)6-15(19)18-9-14-7-13(16)8-17-14/h3-5,13-14,17H,6-9H2,1-2H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: UMAQQJPWKFZOFM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.514166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.104389
• LogD (pH = 7.4): 0.4151104
• Log P: 1.8991256
• 摩尔折射率: 73.7283 cm^3
• 极化性: 28.435534 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.27
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4