1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 563170
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ccc(F)cc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-18(2,3)21-12-14(11-16(21)22)17(23)20-10-4-5-13-6-8-15(19)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,23)
• InChIKey: YRNGSHJJKYPPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.159245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0938168
• LogD (pH = 7.4): 2.0938168
• Log P: 2.0938168
• 摩尔折射率: 87.95 cm^3
• 极化性: 33.78437 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.31
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6