2-methyl-8-(3,3,3-trifluoropropanesulfonyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 344314
• 分子式: C12H21F3N2O2S
• 平均质量: 314.3675496
• 单一同位素质量: 314.12758358
• SMILES: S(=O)(=O)(N1CCC2(CN(CC2)C)CC1)CCC(F)(F)F
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C12H21F3N2O2S/c1-16-6-2-11(10-16)3-7-17(8-4-11)20(18,19)9-5-12(13,14)15/h2-10H2,1H3
• InChIKey: HJVAMHVLOHTSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(3,3,3-trifluoropropanesulfonyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-(3,3,3-trifluoropropanesulfonyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(3,3,3-trifluoropropyl)sulfonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4554133
• LogD (pH = 7.4): -0.7286912
• Log P: 0.6713665
• 摩尔折射率: 70.8216 cm^3
• 极化性: 27.62664 Å^3
• 极化表面积: 40.62 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: 0.51
• LOG S: -0.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2