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

• ChemBase编号: 358266
• 分子式: C19H25FN2O3S
• 平均质量: 380.4768032
• 单一同位素质量: 380.15699189
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)CSC)CC3)CC2)c(F)cccc1
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H25FN2O3S/c1-26-13-17(23)22-10-8-19(9-11-22)7-6-14(25-19)12-21-18(24)15-4-2-3-5-16(15)20/h2-5,14H,6-13H2,1H3,(H,21,24)
• InChIKey: FZIZHRDCEQVXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({8-[2-(methylsulfanyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({8-[2-(methylsulfanyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: 2-fluoro-N-({8-[(methylthio)acetyl]-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): 1.3998969
• LogD (pH = 7.4): 1.3998964
• Log P: 1.399897
• 摩尔折射率: 100.5963 cm^3
• 极化性: 38.48151 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4