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

• ChemBase编号: 783308
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H24N2O3/c21-13-16-4-1-3-14(10-16)9-15-6-8-20(11-15)18(23)12-19-7-2-5-17(19)22/h1,3-4,10,15,21H,2,5-9,11-13H2
• InChIKey: BIMJTBUVHQCCSH-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]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• 别名: 1-(2-{3-[3-(hydroxymethyl)benzyl]-1-pyrrolidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.001324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34425274
• LogD (pH = 7.4): 0.34425274
• Log P: 0.34425277
• 摩尔折射率: 88.3793 cm^3
• 极化性: 34.006508 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: 0.54
• LOG S: -1.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5