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

• ChemBase编号: 315502
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: C(=O)(c1c(cco1)C)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccccc1F)NCC1CCC2(O1)CCN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C22H25FN2O4/c1-15-7-13-28-19(15)21(27)25-11-9-22(10-12-25)8-6-16(29-22)14-24-20(26)17-4-2-3-5-18(17)23/h2-5,7,13,16H,6,8-12,14H2,1H3,(H,24,26)
• InChIKey: IKCIIEIDCFZQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[8-(3-methylfuran-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[8-(3-methylfuran-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2-fluoro-N-{[8-(3-methyl-2-furoyl)-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): 2.2141647
• LogD (pH = 7.4): 2.2141643
• Log P: 2.2141647
• 摩尔折射率: 106.2187 cm^3
• 极化性: 39.77781 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.43
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4