2-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-2-yl}ethan-1-ol

• ChemBase编号: 839720
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: N1(Cc2cc(c(cc2C)OC)C)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C16H25NO2/c1-12-10-16(19-3)13(2)9-14(12)11-17-7-4-5-15(17)6-8-18/h9-10,15,18H,4-8,11H2,1-3H3
• InChIKey: GNSPIJCPPPIBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,5-dimethylbenzyl)pyrrolidin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9241085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74852246
• LogD (pH = 7.4): 0.58570033
• Log P: 2.6192365
• 摩尔折射率: 79.5152 cm^3
• 极化性: 30.68502 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.11
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5