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

• ChemBase编号: 528219
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C18H22F2N2O3/c1-3-21-11-18(10-14(21)23)6-8-22(9-7-18)17(24)12-4-5-13(19)16(25-2)15(12)20/h4-5H,3,6-11H2,1-2H3
• InChIKey: IVMUYBBMNYVWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluoro-3-methoxybenzoyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,4-difluoro-3-methoxybenzoyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,4-difluoro-3-methoxybenzoyl)-2-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): 1.1957532
• LogD (pH = 7.4): 1.1957535
• Log P: 1.1957535
• 摩尔折射率: 89.1355 cm^3
• 极化性: 33.324932 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3