1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 336349
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C23H27NO4/c1-28-21-7-5-20(6-8-21)22(26)9-10-23(27)24-12-11-18(15-24)13-17-3-2-4-19(14-17)16-25/h2-8,14,18,25H,9-13,15-16H2,1H3
• InChIKey: FQQLDWMCHQKLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.766653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4202874
• LogD (pH = 7.4): 2.4202874
• Log P: 2.4202876
• 摩尔折射率: 108.9574 cm^3
• 极化性: 41.998295 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8