7-[(3-methylphenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 596264
• 分子式: C22H30N4S
• 平均质量: 382.5654
• 单一同位素质量: 382.21911798
• SMILES: c1(ncc(CN2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N4S/c1-18-5-3-6-19(11-18)14-25-9-4-7-22(16-25)8-10-26(17-22)15-20-12-23-21(27-2)24-13-20/h3,5-6,11-13H,4,7-10,14-17H2,1-2H3
• InChIKey: MZHJBDOKDHZSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-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): -0.27726957
• LogD (pH = 7.4): 1.853281
• Log P: 4.083812
• 摩尔折射率: 116.4053 cm^3
• 极化性: 44.849434 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4