1-(methoxymethyl)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutane-1-carboxamide

• ChemBase编号: 657722
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: N1(C(=O)CC(NC(=O)C2(COC)CCC2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-27-12-18(7-4-8-18)17(26)23-14-9-16(25)24(11-14)10-13-5-2-3-6-15(13)19(20,21)22/h2-3,5-6,14H,4,7-12H2,1H3,(H,23,26)
• InChIKey: SIDZJWINSXDLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.861325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1820915
• LogD (pH = 7.4): 2.1820915
• Log P: 2.1820915
• 摩尔折射率: 93.0768 cm^3
• 极化性: 35.232246 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7