4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 664514
• 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)CCCCC3)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H25NO4/c1-14-7-3-4-8-17(14)24-15-12-21(13-15)19(23)16-11-18(22)25-20(16)9-5-2-6-10-20/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3
• InChIKey: TYWSOSQSPVMIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.224062
• 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: 36.51208 Å^3

Provided by Chembridge

• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.76