2-(2-chloro-6-fluorophenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 853929
• 分子式: C20H21ClFNO2
• 平均质量: 361.8376432
• 单一同位素质量: 361.12448482
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H21ClFNO2/c21-18-5-2-6-19(22)17(18)11-20(25)23-8-7-15(12-23)9-14-3-1-4-16(10-14)13-24/h1-6,10,15,24H,7-9,11-13H2
• InChIKey: WNBJDPXFZIHCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [3-({1-[(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5799434
• LogD (pH = 7.4): 3.5799434
• Log P: 3.5799434
• 摩尔折射率: 97.5269 cm^3
• 极化性: 37.28778 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5