2-(cyclohex-1-ene-1-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 408350
• 分子式: C22H28F2N2O
• 平均质量: 374.4673264
• 单一同位素质量: 374.21696997
• SMILES: N1(C(=O)C2=CCCCC2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)C1=CCCCC1
• InChI: InChI=1S/C22H28F2N2O/c23-19-8-7-17(13-20(19)24)14-25-11-4-9-22(15-25)10-12-26(16-22)21(27)18-5-2-1-3-6-18/h5,7-8,13H,1-4,6,9-12,14-16H2
• InChIKey: VSPZBHZXUPPTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-ene-1-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(cyclohex-1-ene-1-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(1-cyclohexen-1-ylcarbonyl)-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8387456
• LogD (pH = 7.4): 3.5177696
• Log P: 3.938613
• 摩尔折射率: 104.1644 cm^3
• 极化性: 39.415268 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3