1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-methylbut-2-en-1-one

• ChemBase编号: 757619
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C(=O)C=C(C)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)C=C(C)C
• InChI: InChI=1S/C17H23NO2/c1-13(2)9-17(20)18-8-7-16(11-18)10-14-3-5-15(12-19)6-4-14/h3-6,9,16,19H,7-8,10-12H2,1-2H3
• InChIKey: AGNPRUJLBKEWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-methylbut-2-en-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-methylbut-2-en-1-one
• 别名: (4-{[1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3851452
• LogD (pH = 7.4): 2.3851461
• Log P: 2.3851461
• 摩尔折射率: 82.387 cm^3
• 极化性: 31.43982 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4