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

• ChemBase编号: 735824
• 分子式: C21H22F2N2O2S
• 平均质量: 404.4733864
• 单一同位素质量: 404.13700539
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1sccc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C21H22F2N2O2S/c22-16-8-15(9-17(23)10-16)13-25-14-21(12-20(25)27)3-5-24(6-4-21)19(26)11-18-2-1-7-28-18/h1-2,7-10H,3-6,11-14H2
• InChIKey: XXQLLTQPEARJRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6141365
• LogD (pH = 7.4): 2.6141367
• Log P: 2.6141367
• 摩尔折射率: 103.4776 cm^3
• 极化性: 39.20969 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4