7-(2-methoxyethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 553378
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(ncc2)SC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ccnc(n1)SC
• InChI: InChI=1S/C16H24N4O2S/c1-22-11-10-19-8-3-5-16(14(19)21)6-9-20(12-16)13-4-7-17-15(18-13)23-2/h4,7H,3,5-6,8-12H2,1-2H3
• InChIKey: SUISVLRELIDTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[2-(methylthio)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6572667
• LogD (pH = 7.4): 1.9583901
• Log P: 1.9641736
• 摩尔折射率: 93.8257 cm^3
• 极化性: 35.31558 Å^3
• 极化表面积: 58.56 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: 1.37
• LOG S: -2.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5