4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 676338
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(C(=O)C2C3(OC(=O)C2)CCCC3)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C20H25NO4/c1-2-14-7-3-4-8-17(14)24-15-12-21(13-15)19(23)16-11-18(22)25-20(16)9-5-6-10-20/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3
• InChIKey: ULRAHBXUOCKBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.22406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.937365
• LogD (pH = 7.4): 2.937365
• Log P: 2.937365
• 摩尔折射率: 92.208 cm^3
• 极化性: 36.511288 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4