7-[(2,3-difluorophenyl)methyl]-2-(2,5-dimethylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 423886
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N2O2/c1-15-11-18(16(2)28-15)21(27)26-10-8-22(14-26)7-4-9-25(13-22)12-17-5-3-6-19(23)20(17)24/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: HKRCJINMHFMJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(2,5-dimethylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(2,5-dimethylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(2,5-dimethyl-3-furoyl)-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): 1.5162604
• LogD (pH = 7.4): 3.0889435
• Log P: 3.3682656
• 摩尔折射率: 105.5696 cm^3
• 极化性: 39.160122 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3