7-[(3,4-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 835959
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O/c1-16-3-5-18(26-16)13-25-10-8-21(15-25)7-2-9-24(14-21)12-17-4-6-19(22)20(23)11-17/h3-6,11H,2,7-10,12-15H2,1H3
• InChIKey: WRFPAEYCRBRDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(5-methyl-2-furyl)methyl]-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): -0.51342094
• LogD (pH = 7.4): 1.8594052
• Log P: 3.7321098
• 摩尔折射率: 99.9683 cm^3
• 极化性: 37.873245 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.07
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4