7-[(2,3-difluorophenyl)methyl]-2-(3-methylbut-2-en-1-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 557013
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C20H26F2N2O/c1-15(2)7-11-23-12-9-20(14-23)8-4-10-24(19(20)25)13-16-5-3-6-17(21)18(16)22/h3,5-7H,4,8-14H2,1-2H3
• InChIKey: BOAVMXCNKFXAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methylbut-2-en-1-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methylbut-2-en-1-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(3-methyl-2-buten-1-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.1001073
• LogD (pH = 7.4): 1.2861886
• Log P: 3.5132015
• 摩尔折射率: 96.7646 cm^3
• 极化性: 36.463627 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: 3.75
• LOG S: -3.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4