8-[2-(methylsulfanyl)pyrimidin-4-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400899
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N5OS/c1-27-19-22-11-6-17(23-19)24-12-2-7-20(14-24)8-3-18(26)25(15-20)13-16-4-9-21-10-5-16/h4-6,9-11H,2-3,7-8,12-15H2,1H3
• InChIKey: NRMPVNWUHYTMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylsulfanyl)pyrimidin-4-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(methylsulfanyl)pyrimidin-4-yl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(methylthio)pyrimidin-4-yl]-2-(pyridin-4-ylmethyl)-2,8-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): 2.1878505
• LogD (pH = 7.4): 2.5990307
• Log P: 2.6064916
• 摩尔折射率: 109.6331 cm^3
• 极化性: 41.45278 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: 1.89
• LOG S: -2.31
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4