1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 684272
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C1(c2c(C)cccc2)(CN(Cc2c(c(OC)ccc2)O)CC1)O
• Canonical SMILES: COc1cccc(c1O)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H23NO3/c1-14-6-3-4-8-16(14)19(22)10-11-20(13-19)12-15-7-5-9-17(23-2)18(15)21/h3-9,21-22H,10-13H2,1-2H3
• InChIKey: PEJVOEMVFLEMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-(2-hydroxy-3-methoxybenzyl)-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.725678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47844565
• LogD (pH = 7.4): 0.8803501
• Log P: 1.9974082
• 摩尔折射率: 91.4471 cm^3
• 极化性: 35.42853 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.81
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4