8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 658171
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cnc(nc1)SCC)CC2)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H23N5O2S/c1-4-24-14-17-9-12(10-18-14)11-21-7-5-16(6-8-21)13(22)19(2)15(23)20(16)3/h9-10H,4-8,11H2,1-3H3
• InChIKey: IUHVVTOFAZJDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2909
• LogD (pH = 7.4): 0.30734214
• Log P: 0.61308086
• 摩尔折射率: 95.11 cm^3
• 极化性: 36.22884 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4