7-[(4-fluorophenyl)methyl]-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 352721
• 分子式: C20H25FN4S
• 平均质量: 372.5027032
• 单一同位素质量: 372.17839604
• SMILES: n1c(N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4S/c1-26-19-22-10-7-18(23-19)25-12-9-20(15-25)8-2-11-24(14-20)13-16-3-5-17(21)6-4-16/h3-7,10H,2,8-9,11-15H2,1H3
• InChIKey: LUDRQMKPUNGSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[2-(methylthio)-4-pyrimidinyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5253357
• LogD (pH = 7.4): 3.5620043
• Log P: 4.4741974
• 摩尔折射率: 107.7799 cm^3
• 极化性: 40.476173 Å^3
• 极化表面积: 32.26 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: 3.7
• LOG S: -4.07
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4