2-({[(3R,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 343688
• 分子式: C17H25FN2O4
• 平均质量: 340.3898032
• 单一同位素质量: 340.17983551
• SMILES: N1(C(=O)c2c(F)cccc2OC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)cccc1OC)C
• InChI: InChI=1S/C17H25FN2O4/c1-19(6-7-21)8-12-9-20(10-13(12)11-22)17(23)16-14(18)4-3-5-15(16)24-2/h3-5,12-13,21-22H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CREYDVDFDVVOMS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-fluoro-6-methoxybenzoyl)-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5791419
• LogD (pH = 7.4): -1.9844667
• Log P: -0.37958723
• 摩尔折射率: 89.7725 cm^3
• 极化性: 34.02941 Å^3
• 极化表面积: 73.24 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: -1.04
• LOG S: -2.1
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7