3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 783675
• 分子式: C17H22FN3O4S
• 平均质量: 383.4376832
• 单一同位素质量: 383.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(cc1)F)N
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H22FN3O4S/c1-2-20-11-17(10-15(20)22)5-7-21(8-6-17)16(23)13-9-12(26(19,24)25)3-4-14(13)18/h3-4,9H,2,5-8,10-11H2,1H3,(H2,19,24,25)
• InChIKey: HPVKLRWSCHARQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-4-fluorobenzenesulfonamide
• 别名: 3-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.183281
• LogD (pH = 7.4): -0.18596156
• Log P: -0.18324642
• 摩尔折射率: 94.6138 cm^3
• 极化性: 36.426422 Å^3
• 极化表面积: 100.78 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: 1
• Log P: -0.66
• LOG S: -2.74
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3