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

• ChemBase编号: 334635
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C23H26N2O3/c26-16-19-5-1-4-17(13-19)12-18-9-11-24(15-18)23(28)20-6-2-7-21(14-20)25-10-3-8-22(25)27/h1-2,4-7,13-14,18,26H,3,8-12,15-16H2
• InChIKey: NSCUVGBFAJWHTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 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: 41.518524 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: 1.0
• LOG S: -2.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5