8-[(2,6-difluorophenyl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 583747
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(F)cccc1F)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C20H26F2N2O/c1-15(2)6-9-24-14-20(12-19(24)25)7-10-23(11-8-20)13-16-17(21)4-3-5-18(16)22/h3-6H,7-14H2,1-2H3
• InChIKey: UEBLMBNQUCOYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-difluorophenyl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2,6-difluorophenyl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,6-difluorobenzyl)-2-(3-methyl-2-buten-1-yl)-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): 1.1813684
• LogD (pH = 7.4): 2.7374156
• Log P: 3.0012672
• 摩尔折射率: 96.7128 cm^3
• 极化性: 36.4657 Å^3
• 极化表面积: 23.55 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: 3.77
• LOG S: -4.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4