2-[2-(4-fluorophenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 831554
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C12(C(=O)N(CCC2)C)CN(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H23FN2O2/c1-19-9-2-7-17(16(19)21)8-10-20(13-17)11-12-22-15-5-3-14(18)4-6-15/h3-6H,2,7-13H2,1H3
• InChIKey: CGCNPZFJHYGJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-fluorophenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(4-fluorophenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4221534
• LogD (pH = 7.4): -0.046974987
• Log P: 1.92883
• 摩尔折射率: 83.3696 cm^3
• 极化性: 32.20909 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4