1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 756167
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-7-5-6-10-19(17)16-28-21-13-25(14-21)23(27)15-24-12-20(11-22(24)26)18-8-3-2-4-9-18/h2-10,20-21H,11-16H2,1H3
• InChIKey: VDSPKUPBDLYGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-(2-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.425406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3403976
• LogD (pH = 7.4): 2.3403976
• Log P: 2.3403976
• 摩尔折射率: 107.8199 cm^3
• 极化性: 41.74812 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6