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

• ChemBase编号: 459987
• 分子式: C17H24ClFN2O3
• 平均质量: 358.8354632
• 单一同位素质量: 358.14594854
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)Cl)F)CC
• InChI: InChI=1S/C17H24ClFN2O3/c1-2-20(5-6-22)8-13-9-21(10-14(13)11-23)17(24)12-3-4-16(19)15(18)7-12/h3-4,7,13-14,22-23H,2,5-6,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: TULMSVSRCXAGPU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-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): -2.5775654
• LogD (pH = 7.4): -1.1329527
• Log P: 0.73893666
• 摩尔折射率: 92.8627 cm^3
• 极化性: 35.259655 Å^3
• 极化表面积: 64.01 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: 0.66
• LOG S: -2.38
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7