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

• ChemBase编号: 635299
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N1C[C@@H](NC(=O)C)CC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C17H22N2O3/c1-12(2)11-22-16-7-5-4-6-15(16)17(21)19-9-8-14(10-19)18-13(3)20/h4-7,14H,1,8-11H2,2-3H3,(H,18,20)/t14-/m0/s1
• InChIKey: YNCLPOSDHHVFON-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0582427
• LogD (pH = 7.4): 1.0582427
• Log P: 1.0582427
• 摩尔折射率: 84.7979 cm^3
• 极化性: 32.49689 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