S-(4-fluoro-2-methylphenyl)-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethane-1-sulfonamido

• ChemBase编号: 420366
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)NCC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H23FN2O4S/c1-13-11-14(18)3-4-15(13)25(22,23)19-12-16(21)20-8-6-17(7-9-20)5-2-10-24-17/h3-4,11,19H,2,5-10,12H2,1H3
• InChIKey: WDRDLZXFATUASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(4-fluoro-2-methylphenyl)-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethane-1-sulfonamido
• IUPAC传统名: S-(4-fluoro-2-methylphenyl)-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethanesulfonamido
• 别名: 4-fluoro-2-methyl-N-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]benzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.938725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8682071
• LogD (pH = 7.4): 0.86710995
• Log P: 0.8682211
• 摩尔折射率: 91.9765 cm^3
• 极化性: 36.00389 Å^3
• 极化表面积: 75.71 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: 2.01
• LOG S: -3.62
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3