2-[(3,4-difluorophenyl)methyl]-8-(pyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 672505
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1(C(=O)CC2(C1)CCN(c1nccnc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1cnccn1
• InChI: InChI=1S/C19H20F2N4O/c20-15-2-1-14(9-16(15)21)12-25-13-19(10-18(25)26)3-7-24(8-4-19)17-11-22-5-6-23-17/h1-2,5-6,9,11H,3-4,7-8,10,12-13H2
• InChIKey: QGJYTLJLAMJWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(pyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(pyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(2-pyrazinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6901405
• LogD (pH = 7.4): 1.6902525
• Log P: 1.690254
• 摩尔折射率: 94.0928 cm^3
• 极化性: 34.987457 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3