2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 726130
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C13H20N2O2/c1-17-12-4-2-3-11(13(12)16)9-15-6-5-10(7-14)8-15/h2-4,10,16H,5-9,14H2,1H3
• InChIKey: HXPUGMXGIRKPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.290815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.191274
• LogD (pH = 7.4): -2.781565
• Log P: -0.31318864
• 摩尔折射率: 68.5448 cm^3
• 极化性: 26.820904 Å^3
• 极化表面积: 58.72 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: 0.37
• LOG S: -0.24
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 4