(2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 562620
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H20N2O3/c1-11(2)10-21-13-6-3-5-12(9-13)16(20)18-8-4-7-14(18)15(17)19/h3,5-6,9,14H,1,4,7-8,10H2,2H3,(H2,17,19)/t14-/m0/s1
• InChIKey: CWFMQNVLOKUNLE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.469241
• 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: 30.656631 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