1-{[4-(3,4-dimethylphenoxy)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 412854
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(CC(CC1)(O)CO)Cc1ccc(Oc2cc(c(cc2)C)C)cc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(cc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25NO3/c1-15-3-6-19(11-16(15)2)24-18-7-4-17(5-8-18)12-21-10-9-20(23,13-21)14-22/h3-8,11,22-23H,9-10,12-14H2,1-2H3
• InChIKey: LIGLBJLQMZGGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21968551
• LogD (pH = 7.4): 1.9916663
• Log P: 2.9335392
• 摩尔折射率: 95.9647 cm^3
• 极化性: 37.269844 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.19
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5