1-tert-butyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 864813
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)OCc2c(C)cccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H28N2O3/c1-14-7-5-6-8-15(14)13-25-17-11-21(12-17)19(24)16-9-18(23)22(10-16)20(2,3)4/h5-8,16-17H,9-13H2,1-4H3
• InChIKey: UGTDJOXEBAICBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7962489
• LogD (pH = 7.4): 1.796249
• Log P: 1.796249
• 摩尔折射率: 97.0602 cm^3
• 极化性: 37.682865 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: 2.2
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5