2-({[(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 681057
• 分子式: C16H25FN2O2
• 平均质量: 296.3803032
• 单一同位素质量: 296.19000627
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H25FN2O2/c1-18(6-7-20)9-14-10-19(11-15(14)12-21)8-13-2-4-16(17)5-3-13/h2-5,14-15,20-21H,6-12H2,1H3/t14-,15-/m1/s1
• InChIKey: ZBGYQTDNMAZOFV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(4-fluorobenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4537373
• LogD (pH = 7.4): -1.8220165
• Log P: 0.42148837
• 摩尔折射率: 82.9802 cm^3
• 极化性: 31.961346 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -0.82
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7