1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 471222
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H22N2O3/c22-14-17-5-3-4-15(11-17)10-16-7-9-21(12-16)19(24)13-20-8-2-1-6-18(20)23/h1-6,8,11,16,22H,7,9-10,12-14H2
• InChIKey: UJAJUTUCJKSSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 1-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.979668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94072396
• LogD (pH = 7.4): 0.94072396
• Log P: 0.94072396
• 摩尔折射率: 94.1667 cm^3
• 极化性: 35.358936 Å^3
• 极化表面积: 60.85 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: 0.78
• LOG S: -2.25
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5