7-[(3-methylphenyl)methyl]-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 788303
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: n1c(N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C21H28N4S/c1-17-5-3-6-18(13-17)14-24-11-4-8-21(15-24)9-12-25(16-21)19-7-10-22-20(23-19)26-2/h3,5-7,10,13H,4,8-9,11-12,14-16H2,1-2H3
• InChIKey: DWHFNOGNZKEOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-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): 1.354126
• LogD (pH = 7.4): 3.187704
• Log P: 4.844917
• 摩尔折射率: 112.6047 cm^3
• 极化性: 42.6073 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: 4.11
• LOG S: -4.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4