2-ethyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 434058
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-2-21-14-18(13-17(21)22)7-9-20(10-8-18)11-12-23-16-5-3-15(19)4-6-16/h3-6H,2,7-14H2,1H3
• InChIKey: ADHFNVUHESTRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.149599
• LogD (pH = 7.4): 0.5903334
• Log P: 1.7737037
• 摩尔折射率: 88.0664 cm^3
• 极化性: 34.0455 Å^3
• 极化表面积: 32.78 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: 2.77
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5