1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 501824
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: N1(CC(CC1)(O)CO)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H27NO3/c1-16(2,20)8-7-14-3-5-15(6-4-14)11-18-10-9-17(21,12-18)13-19/h3-6,19-21H,7-13H2,1-2H3
• InChIKey: AKUMMXQJPZNHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.536162
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9795018
• LogD (pH = 7.4): -0.28464442
• Log P: 1.069441
• 摩尔折射率: 84.8704 cm^3
• 极化性: 33.158695 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -0.77
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6