1-tert-butyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 577105
• 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)Oc2c(cccc2C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H28N2O3/c1-13-7-6-8-14(2)18(13)25-16-11-21(12-16)19(24)15-9-17(23)22(10-15)20(3,4)5/h6-8,15-16H,9-12H2,1-5H3
• InChIKey: GWLKKIITIZNIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[3-(2,6-dimethylphenoxy)-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): 2.2762222
• LogD (pH = 7.4): 2.2762225
• Log P: 2.2762225
• 摩尔折射率: 96.9975 cm^3
• 极化性: 37.597336 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4