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

• ChemBase编号: 672229
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nccnc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H20F2N4O2/c21-15-2-1-14(9-16(15)22)12-26-13-20(10-18(26)27)3-7-25(8-4-20)19(28)17-11-23-5-6-24-17/h1-2,5-6,9,11H,3-4,7-8,10,12-13H2
• InChIKey: QEYKLEMNMVRDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.671595
• LogD (pH = 7.4): 0.6715954
• Log P: 0.6715954
• 摩尔折射率: 97.8505 cm^3
• 极化性: 36.74689 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3