3-methyl-1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 759672
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)CN1CCC(C1=O)C
• InChI: InChI=1S/C18H24N2O3/c1-13-5-3-4-6-15(13)12-23-16-9-20(10-16)17(21)11-19-8-7-14(2)18(19)22/h3-6,14,16H,7-12H2,1-2H3
• InChIKey: OISKFRLVEGITOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 3-methyl-1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 3-methyl-1-(2-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.425957
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.384607
• LogD (pH = 7.4): 1.384607
• Log P: 1.384607
• 摩尔折射率: 87.8278 cm^3
• 极化性: 34.00495 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5