2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 860342
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CSCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H26N4O2S/c1-14-8-20-15(9-19-14)10-22-13-18(6-4-16(22)23)5-3-7-21(12-18)17(24)11-25-2/h8-9H,3-7,10-13H2,1-2H3
• InChIKey: YOYSPUYDVLALQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(methylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42695564
• LogD (pH = 7.4): -0.42694062
• Log P: -0.42694044
• 摩尔折射率: 98.1157 cm^3
• 极化性: 38.280823 Å^3
• 极化表面积: 66.4 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: 0.31
• LOG S: -3.42
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4