2-[(3,5-difluorophenyl)methyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 749283
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1cnccc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H23F2N3O2/c23-18-8-17(9-19(24)11-18)14-27-15-22(12-21(27)29)3-6-26(7-4-22)20(28)10-16-2-1-5-25-13-16/h1-2,5,8-9,11,13H,3-4,6-7,10,12,14-15H2
• InChIKey: RSEGQIULVHUMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(pyridin-3-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4025487
• LogD (pH = 7.4): 1.4824361
• Log P: 1.4835829
• 摩尔折射率: 104.4308 cm^3
• 极化性: 39.61823 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.71
• LOG S: -2.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4