1-(7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 576920
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: N1(C(=O)C(C)(C)C)CC2(CN(Cc3cnc(nc3)SCC)CCC2)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCC2(C1)CCN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H32N4OS/c1-5-26-18-21-11-16(12-22-18)13-23-9-6-7-20(14-23)8-10-24(15-20)17(25)19(2,3)4/h11-12H,5-10,13-15H2,1-4H3
• InChIKey: NHLQBMOOLAHZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-2,2-dimethylpropan-1-one
• 别名: 2-(2,2-dimethylpropanoyl)-7-{[2-(ethylthio)pyrimidin-5-yl]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): 1.2542552
• LogD (pH = 7.4): 2.8365386
• Log P: 3.1253784
• 摩尔折射率: 109.5229 cm^3
• 极化性: 42.353992 Å^3
• 极化表面积: 49.33 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: 2.46
• LOG S: -4.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5