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

• ChemBase编号: 751286
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(oc(c1)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(oc1C)C)CC
• InChI: InChI=1S/C17H28N2O4/c1-4-18(5-6-20)8-14-9-19(10-15(14)11-21)17(22)16-7-12(2)23-13(16)3/h7,14-15,20-21H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: MWNFSXPSZYBOHZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7849438
• LogD (pH = 7.4): -2.340331
• Log P: -0.46844178
• 摩尔折射率: 90.6543 cm^3
• 极化性: 34.04896 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.1
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7