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

• ChemBase编号: 560344
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCSCC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCSCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H30N4O2S/c1-3-27-10-6-19(26)23-9-4-7-20(14-23)8-5-18(25)24(15-20)13-17-12-21-16(2)11-22-17/h11-12H,3-10,13-15H2,1-2H3
• InChIKey: PYIAICVNDYAYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(ethylsulfanyl)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(ethylsulfanyl)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(ethylthio)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-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): 0.27064264
• LogD (pH = 7.4): 0.27065802
• Log P: 0.27065822
• 摩尔折射率: 107.5145 cm^3
• 极化性: 41.953648 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.95
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6