N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase编号: 355608
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: c1(c(cc(cc1F)F)F)CC(=O)NCC1OC2(CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H26F3N3O2/c24-17-10-20(25)19(21(26)11-17)12-22(30)28-14-18-3-4-23(31-18)5-8-29(9-6-23)15-16-2-1-7-27-13-16/h1-2,7,10-11,13,18H,3-6,8-9,12,14-15H2,(H,28,30)
• InChIKey: BVJOFNXSCCJNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC传统名: N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• 别名: N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.86019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5971621
• LogD (pH = 7.4): 1.1471213
• Log P: 2.3317978
• 摩尔折射率: 110.7848 cm^3
• 极化性: 42.16986 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6