2-fluoro-N-({8-[3-(methylsulfanyl)propanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 320115
• 分子式: C20H27FN2O3S
• 平均质量: 394.5033832
• 单一同位素质量: 394.17264195
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)CCSC)CC3)CC2)c(F)cccc1
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H27FN2O3S/c1-27-13-7-18(24)23-11-9-20(10-12-23)8-6-15(26-20)14-22-19(25)16-4-2-3-5-17(16)21/h2-5,15H,6-14H2,1H3,(H,22,25)
• InChIKey: DDTGCEIEQTYCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({8-[3-(methylsulfanyl)propanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({8-[3-(methylsulfanyl)propanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: 2-fluoro-N-({8-[3-(methylthio)propanoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.230887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8444655
• LogD (pH = 7.4): 1.844465
• Log P: 1.8444656
• 摩尔折射率: 105.1973 cm^3
• 极化性: 40.31091 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5