N'1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 663044
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c18-12-3-1-11(2-4-12)5-8-21-10-13(9-14(21)22)20-16(24)17(6-7-17)15(19)23/h1-4,13H,5-10H2,(H2,19,23)(H,20,24)
• InChIKey: NGPNOLSDLLFDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.706086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3134322
• LogD (pH = 7.4): 0.3134322
• Log P: 0.3134322
• 摩尔折射率: 84.487 cm^3
• 极化性: 32.50899 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.77
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6