N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-oxopentanamide

• ChemBase编号: 336111
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CC(C)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: CC(CC(=O)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN2O3/c1-12(2)8-16(22)18(24)20-15-10-17(23)21(11-15)7-6-13-4-3-5-14(19)9-13/h3-5,9,12,15H,6-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: LLRVZGGWEIKOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-oxopentanamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-oxopentanamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.865452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7755575
• LogD (pH = 7.4): 2.7755446
• Log P: 2.7755578
• 摩尔折射率: 92.7583 cm^3
• 极化性: 36.083813 Å^3
• 极化表面积: 66.48 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: 4.15
• LOG S: -4.1
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6