1-methyl-8-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 687256
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1cnc(nc1)SC)CC2
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H28N4S/c1-24-16-19(18-6-4-3-5-7-18)12-21(24)8-10-25(11-9-21)15-17-13-22-20(26-2)23-14-17/h3-7,13-14,19H,8-12,15-16H2,1-2H3
• InChIKey: HZXBAZUEXLDPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-8-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 1-methyl-8-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-phenyl-1,8-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): -1.3270397
• LogD (pH = 7.4): 0.28214172
• Log P: 3.1532845
• 摩尔折射率: 111.4182 cm^3
• 极化性: 43.00596 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4