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

• ChemBase编号: 466023
• 分子式: C18H26ClFN2O3
• 平均质量: 372.8620432
• 单一同位素质量: 372.1615986
• SMILES: N1(C(=O)Cc2c(cc(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)Cc1ccc(cc1Cl)F)CC
• InChI: InChI=1S/C18H26ClFN2O3/c1-2-21(5-6-23)9-14-10-22(11-15(14)12-24)18(25)7-13-3-4-16(20)8-17(13)19/h3-4,8,14-15,23-24H,2,5-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: JHERLEGZLDAMIG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5974026
• LogD (pH = 7.4): -1.152795
• Log P: 0.719102
• 摩尔折射率: 96.9141 cm^3
• 极化性: 37.272835 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8