2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 826946
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(=O)cc(o1)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H21NO4/c1-13-8-17(22)10-18(24-13)19(23)20-7-6-16(11-20)9-14-2-4-15(12-21)5-3-14/h2-5,8,10,16,21H,6-7,9,11-12H2,1H3
• InChIKey: VDDCKBIQSCBTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-6-methylpyran-4-one
• 别名: 2-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6430811
• LogD (pH = 7.4): 1.6430814
• Log P: 1.6430814
• 摩尔折射率: 94.2 cm^3
• 极化性: 34.920334 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.13
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4