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

• ChemBase编号: 634896
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H31NO3/c1-24(2,28)13-11-18-7-9-22(10-8-18)23(27)25-14-12-21(16-25)15-19-3-5-20(17-26)6-4-19/h3-10,21,26,28H,11-17H2,1-2H3
• InChIKey: CENTXJBKYDFOBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.76
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 113.6832 cm^3
• 极化性: 43.439274 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.857411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.516063
• LogD (pH = 7.4): 3.5160632
• Log P: 3.5160632