7-[(2,3-difluorophenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 713869
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(c2nccnc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1cnccn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H20F2N4O/c20-15-4-1-3-14(17(15)21)12-24-9-2-5-19(18(24)26)6-10-25(13-19)16-11-22-7-8-23-16/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2
• InChIKey: IJDDVDXZFYPHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(2-pyrazinyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2020772
• LogD (pH = 7.4): 2.202187
• Log P: 2.2021885
• 摩尔折射率: 94.1446 cm^3
• 极化性: 34.987286 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3