2-(2,5-difluorophenyl)-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 399521
• 分子式: C23H27F2N3O2
• 平均质量: 415.4761864
• 单一同位素质量: 415.20713356
• SMILES: c1(CC(=O)NCC2OC3(CCN(Cc4ncccc4)CC3)CC2)c(ccc(c1)F)F
• Canonical SMILES: O=C(Cc1cc(F)ccc1F)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C23H27F2N3O2/c24-18-4-5-21(25)17(13-18)14-22(29)27-15-20-6-7-23(30-20)8-11-28(12-9-23)16-19-3-1-2-10-26-19/h1-5,10,13,20H,6-9,11-12,14-16H2,(H,27,29)
• InChIKey: GENQHMRHUAAHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-difluorophenyl)-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(2,5-difluorophenyl)-N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.798726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3023236
• LogD (pH = 7.4): 1.4717236
• Log P: 2.270568
• 摩尔折射率: 110.0462 cm^3
• 极化性: 42.437706 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: 3.26
• LOG S: -5.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6