N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 325836
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)CC(NC(=O)c2[nH]cc(c2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-8-16(20-10-12)18(24)21-15-9-17(23)22(11-15)7-6-13-2-4-14(19)5-3-13/h2-5,8,10,15,20H,6-7,9,11H2,1H3,(H,21,24)
• InChIKey: BSMYGSAZECFREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9603527
• LogD (pH = 7.4): 1.9603528
• Log P: 1.9603528
• 摩尔折射率: 89.3954 cm^3
• 极化性: 33.45238 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5