2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 554633
• 分子式: C17H24ClFN2O3
• 平均质量: 358.8354632
• 单一同位素质量: 358.14594854
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H24ClFN2O3/c1-20(5-6-22)8-12-9-21(10-13(12)11-23)17(24)7-14-15(18)3-2-4-16(14)19/h2-4,12-13,22-23H,5-11H2,1H3/t12-,13-/m1/s1
• InChIKey: LDZCYBIIIJVZAO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8372643
• LogD (pH = 7.4): -1.2425929
• Log P: 0.3622941
• 摩尔折射率: 92.1655 cm^3
• 极化性: 35.44383 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: 0.21
• LOG S: -3.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7