3-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase编号: 567145
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H21N3O4/c21-11-13-3-1-12(2-4-13)7-14-5-6-19(9-14)16(23)10-20-15(22)8-18-17(20)24/h1-4,14,21H,5-11H2,(H,18,24)
• InChIKey: RHGOURUKZKDPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 3-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.075133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52635854
• LogD (pH = 7.4): -0.5263675
• Log P: -0.5263584
• 摩尔折射率: 87.1675 cm^3
• 极化性: 33.426895 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.35
• LOG S: -2.63
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5