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

• ChemBase编号: 851740
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H26N2O3/c26-16-18-5-3-17(4-6-18)14-19-11-13-24(15-19)23(28)20-7-9-21(10-8-20)25-12-1-2-22(25)27/h3-10,19,26H,1-2,11-16H2
• InChIKey: LGIQFVOYWAHCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1818106
• LogD (pH = 7.4): 2.1818109
• Log P: 2.1818109
• 摩尔折射率: 109.3285 cm^3
• 极化性: 41.51835 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: 1.2
• LOG S: -2.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5