2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 830102
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H26N6OS/c1-15-11-23-16(12-22-15)13-26-14-20(5-3-18(26)27)6-9-25(10-7-20)17-4-8-21-19(24-17)28-2/h4,8,11-12H,3,5-7,9-10,13-14H2,1-2H3
• InChIKey: JNXAJFXHXYOEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(methylthio)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1342372
• LogD (pH = 7.4): 1.439845
• Log P: 1.4457537
• 摩尔折射率: 111.6995 cm^3
• 极化性: 42.334766 Å^3
• 极化表面积: 75.11 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: 1.26
• LOG S: -3.18
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4