(3-{[1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 730192
• 分子式: C19H18ClF2NO2
• 平均质量: 365.8015264
• 单一同位素质量: 365.09941294
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(cc(c(c1)F)F)Cl
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C19H18ClF2NO2/c20-16-9-18(22)17(21)8-15(16)19(25)23-5-4-13(10-23)6-12-2-1-3-14(7-12)11-24/h1-3,7-9,13,24H,4-6,10-11H2
• InChIKey: WADOXBJMGDZWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (3-{[1-(2-chloro-4,5-difluorobenzoyl)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): 3.7424798
• LogD (pH = 7.4): 3.74248
• Log P: 3.74248
• 摩尔折射率: 93.6919 cm^3
• 极化性: 34.987247 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.19
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4