7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 694208
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)S(=O)(=O)C)F
• InChI: InChI=1S/C17H25FN2O3S/c1-23-15-4-5-16(18)14(10-15)11-19-8-3-6-17(12-19)7-9-20(13-17)24(2,21)22/h4-5,10H,3,6-9,11-13H2,1-2H3
• InChIKey: VISJRWKOZJMBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(methylsulfonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.525227
• LogD (pH = 7.4): 0.9598856
• Log P: 1.1693887
• 摩尔折射率: 91.9341 cm^3
• 极化性: 36.34013 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3