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

• ChemBase编号: 377707
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(Cc2ccncc2)CCC2(OC(CNC(=O)Cc3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccccc1F)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C23H28FN3O2/c24-21-4-2-1-3-19(21)15-22(28)26-16-20-5-8-23(29-20)9-13-27(14-10-23)17-18-6-11-25-12-7-18/h1-4,6-7,11-12,20H,5,8-10,13-17H2,(H,26,28)
• InChIKey: MSYSWGINCXFHNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.516687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92406726
• LogD (pH = 7.4): 0.82333654
• Log P: 2.046394
• 摩尔折射率: 110.352 cm^3
• 极化性: 42.741936 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: 3.12
• LOG S: -4.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6