1-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 770361
• 分子式: C14H20F2N2O
• 平均质量: 270.3182064
• 单一同位素质量: 270.15436971
• SMILES: c1(CN2CC(CC2)(CN(C)C)O)c(F)cccc1F
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C14H20F2N2O/c1-17(2)9-14(19)6-7-18(10-14)8-11-12(15)4-3-5-13(11)16/h3-5,19H,6-10H2,1-2H3
• InChIKey: FJRUVSISPAUJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(2,6-difluorobenzyl)-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3600736
• LogD (pH = 7.4): -0.5975179
• Log P: 1.4005595
• 摩尔折射率: 71.8011 cm^3
• 极化性: 27.348248 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4