9-[2-(methylsulfanyl)pyrimidin-4-yl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 729645
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5OS/c1-27-19-22-11-6-17(23-19)24-12-8-20(9-13-24)7-5-18(26)25(15-20)14-16-4-2-3-10-21-16/h2-4,6,10-11H,5,7-9,12-15H2,1H3
• InChIKey: YSQOCIRICDMMMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2028682
• LogD (pH = 7.4): 2.52592
• Log P: 2.5320559
• 摩尔折射率: 109.2649 cm^3
• 极化性: 41.453896 Å^3
• 极化表面积: 62.22 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: 1.8
• LOG S: -2.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4