N-[(3S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 623714
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C17H22N2O3/c1-12(2)11-22-16-6-4-5-14(9-16)17(21)19-8-7-15(10-19)18-13(3)20/h4-6,9,15H,1,7-8,10-11H2,2-3H3,(H,18,20)/t15-/m0/s1
• InChIKey: ZTFKAQSSJPYNIC-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.182926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0582426
• LogD (pH = 7.4): 1.0582427
• Log P: 1.0582427
• 摩尔折射率: 84.7979 cm^3
• 极化性: 32.49481 Å^3
• 极化表面积: 58.64 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: 1.5
• LOG S: -2.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5