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

• ChemBase编号: 449309
• 分子式: C19H28F2N2S
• 平均质量: 354.5008264
• 单一同位素质量: 354.19412635
• SMILES: N1(CC2(CN(CC2)CCCSC)CCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N2S/c1-24-11-3-9-22-10-7-19(14-22)6-2-8-23(15-19)13-16-4-5-17(20)18(21)12-16/h4-5,12H,2-3,6-11,13-15H2,1H3
• InChIKey: LXKWLAGEICPAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(methylthio)propyl]-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): -0.69743407
• LogD (pH = 7.4): 1.0407709
• Log P: 3.7560651
• 摩尔折射率: 99.6524 cm^3
• 极化性: 38.22305 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.51
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5