8-[(4-chloro-3-fluorophenyl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 785059
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c(cc1)Cl)F)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-2-21-12-17(10-16(21)22)5-7-20(8-6-17)11-13-3-4-14(18)15(19)9-13/h3-4,9H,2,5-8,10-12H2,1H3
• InChIKey: GKHSAEQMOYTNRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46027732
• LogD (pH = 7.4): 2.1003337
• Log P: 2.4581718
• 摩尔折射率: 86.9316 cm^3
• 极化性: 33.42959 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3