2-[(3,5-difluorophenyl)methyl]-8-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 665308
• 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(CC=C(C)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(=CCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H26F2N2O/c1-15(2)3-6-23-7-4-20(5-8-23)12-19(25)24(14-20)13-16-9-17(21)11-18(22)10-16/h3,9-11H,4-8,12-14H2,1-2H3
• InChIKey: XMAOAMGAPYNKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(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): -0.15480946
• LogD (pH = 7.4): 1.4761037
• Log P: 3.0012672
• 摩尔折射率: 96.7128 cm^3
• 极化性: 36.465893 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: 3.87
• LOG S: -5.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4