7-[(4-fluorophenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

• ChemBase编号: 347174
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3ccc(F)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-19(2)25(23,24)21-11-9-17(13-21)8-3-10-20(16(17)22)12-14-4-6-15(18)7-5-14/h4-7H,3,8-13H2,1-2H3
• InChIKey: UNOVSNMPNYHQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• 别名: 7-(4-fluorobenzyl)-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7224829
• LogD (pH = 7.4): 0.7224844
• Log P: 0.72248447
• 摩尔折射率: 93.8703 cm^3
• 极化性: 36.901173 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2