4-[3-(benzyloxy)azetidine-1-carbonyl]-1-tert-butylpyrrolidin-2-one

• ChemBase编号: 747353
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)OCc2ccccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-19(2,3)21-10-15(9-17(21)22)18(23)20-11-16(12-20)24-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
• InChIKey: XAOHCYIXDLKUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
• IUPAC传统名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
• 别名: 4-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-1-tert-butyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2828275
• LogD (pH = 7.4): 1.2828276
• Log P: 1.2828276
• 摩尔折射率: 92.019 cm^3
• 极化性: 35.919674 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: 1.74
• LOG S: -3.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5