2-({[(3R,4R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 676042
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](C1)CO)CN(CCO)C)c1c(F)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(o1)c1ccccc1F)C
• InChI: InChI=1S/C20H27FN2O3/c1-22(8-9-24)10-15-11-23(12-16(15)14-25)13-17-6-7-20(26-17)18-4-2-3-5-19(18)21/h2-7,15-16,24-25H,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: KOWKFMGTCLODFY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-{[5-(2-fluorophenyl)-2-furyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.08895
• LogD (pH = 7.4): -1.3907669
• Log P: 1.0489615
• 摩尔折射率: 100.3848 cm^3
• 极化性: 39.773983 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.59
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8