3-hydroxy-3-(hydroxymethyl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 451407
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)Nc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C16H22N2O4/c1-12(2)9-22-14-5-3-4-13(8-14)17-15(20)18-7-6-16(21,10-18)11-19/h3-5,8,19,21H,1,6-7,9-11H2,2H3,(H,17,20)
• InChIKey: SQJTVKXAXOBHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8753805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.63346916
• LogD (pH = 7.4): 0.6334678
• Log P: 0.63346916
• 摩尔折射率: 84.3398 cm^3
• 极化性: 32.044304 Å^3
• 极化表面积: 82.03 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: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.2
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5