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

• ChemBase编号: 847796
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1F)C)C
• InChI: InChI=1S/C17H25FN2O3/c1-12-3-4-15(16(18)7-12)17(23)20-9-13(14(10-20)11-22)8-19(2)5-6-21/h3-4,7,13-14,21-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZBYCYWSCIKUMKK-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.908049
• LogD (pH = 7.4): -1.3133739
• Log P: 0.29150543
• 摩尔折射率: 88.3505 cm^3
• 极化性: 33.238064 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6