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

• ChemBase编号: 588572
• 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)CSC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(SCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H30N4O2S/c1-15(2)27-12-19(26)23-8-4-6-20(13-23)7-5-18(25)24(14-20)11-17-10-21-16(3)9-22-17/h9-10,15H,4-8,11-14H2,1-3H3
• InChIKey: ULHAVYZHXJPLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(propan-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(isopropylsulfanyl)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(isopropylthio)acetyl]-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): 0.1388714
• LogD (pH = 7.4): 0.13888642
• Log P: 0.13888662
• 摩尔折射率: 107.3815 cm^3
• 极化性: 41.9574 Å^3
• 极化表面积: 66.4 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: 1.19
• LOG S: -3.06
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5