7-[(3,4-difluorophenyl)methyl]-2-(4-ethenylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 709333
• 分子式: C24H26F2N2O
• 平均质量: 396.4728464
• 单一同位素质量: 396.2013199
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H26F2N2O/c1-2-18-4-7-20(8-5-18)23(29)28-13-11-24(17-28)10-3-12-27(16-24)15-19-6-9-21(25)22(26)14-19/h2,4-9,14H,1,3,10-13,15-17H2
• InChIKey: ZRUUNRHQKMJTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4-ethenylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4-ethenylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-(4-vinylbenzoyl)-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): 2.5053303
• LogD (pH = 7.4): 4.170019
• Log P: 4.5655994
• 摩尔折射率: 112.4431 cm^3
• 极化性: 42.21129 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: 4.47
• LOG S: -5.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4