2-fluoro-N-[(8-{2-[4-(methylsulfanyl)phenyl]acetyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase编号: 350862
• 分子式: C25H29FN2O3S
• 平均质量: 456.5727632
• 单一同位素质量: 456.18829202
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C25H29FN2O3S/c1-32-20-8-6-18(7-9-20)16-23(29)28-14-12-25(13-15-28)11-10-19(31-25)17-27-24(30)21-4-2-3-5-22(21)26/h2-9,19H,10-17H2,1H3,(H,27,30)
• InChIKey: CJSQBBFZXBPWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(8-{2-[4-(methylsulfanyl)phenyl]acetyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-N-[(8-{2-[4-(methylsulfanyl)phenyl]acetyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• 别名: 2-fluoro-N-[(8-{[4-(methylthio)phenyl]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): 3.2488792
• LogD (pH = 7.4): 3.2488787
• Log P: 3.2488792
• 摩尔折射率: 125.5969 cm^3
• 极化性: 48.00722 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: 4.35
• LOG S: -7.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5