(2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 753538
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H20N2O3/c1-11(2)10-21-14-8-4-3-6-12(14)16(20)18-9-5-7-13(18)15(17)19/h3-4,6,8,13H,1,5,7,9-10H2,2H3,(H2,17,19)/t13-/m0/s1
• InChIKey: HACNSPCKDORGMY-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.459514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3769724
• LogD (pH = 7.4): 1.3769726
• Log P: 1.3769726
• 摩尔折射率: 80.0308 cm^3
• 极化性: 30.658705 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.79
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5