N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,3,6-trifluorobenzamide

• ChemBase编号: 319860
• 分子式: C20H23F3N2O3
• 平均质量: 396.4034296
• 单一同位素质量: 396.16607727
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)C4CC4)CC3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(C1CC1)N1CCC2(CC1)CCC(O2)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H23F3N2O3/c21-14-3-4-15(22)17(23)16(14)18(26)24-11-13-5-6-20(28-13)7-9-25(10-8-20)19(27)12-1-2-12/h3-4,12-13H,1-2,5-11H2,(H,24,26)
• InChIKey: LDORPWRTQBUPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,3,6-trifluorobenzamide
• IUPAC传统名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,3,6-trifluorobenzamide
• 别名: N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.149406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8515213
• LogD (pH = 7.4): 1.8514539
• Log P: 1.8515224
• 摩尔折射率: 95.9481 cm^3
• 极化性: 36.065773 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4