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

• ChemBase编号: 350533
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: c1(c(c(ccc1F)F)F)CC(=O)NCC1OC2(CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(Cc1c(F)ccc(c1F)F)NCC1CCC2(O1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H25F3N2O3/c22-16-3-4-17(23)19(24)15(16)11-18(27)25-12-14-5-6-21(29-14)7-9-26(10-8-21)20(28)13-1-2-13/h3-4,13-14H,1-2,5-12H2,(H,25,27)
• InChIKey: JYKZFKWZGPSPHQ-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-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.839079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8316876
• LogD (pH = 7.4): 1.8316864
• Log P: 1.8316878
• 摩尔折射率: 99.9995 cm^3
• 极化性: 38.07676 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: 2.83
• LOG S: -5.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5