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

• ChemBase编号: 732217
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: N1(C(=O)C2C3(OC(=O)C2)CCCC3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C19H23NO5/c1-23-13-5-4-6-14(9-13)24-15-11-20(12-15)18(22)16-10-17(21)25-19(16)7-2-3-8-19/h4-6,9,15-16H,2-3,7-8,10-12H2,1H3
• InChIKey: XQKJSCSHPPNWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[3-(3-methoxyphenoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8217038
• LogD (pH = 7.4): 1.8217038
• Log P: 1.8217038
• 摩尔折射率: 89.029 cm^3
• 极化性: 35.45229 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4