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

• ChemBase编号: 602986
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H27N5OS/c1-28-20-23-12-5-18(24-20)25-14-8-21(9-15-25)7-2-19(27)26(16-21)13-6-17-3-10-22-11-4-17/h3-5,10-12H,2,6-9,13-16H2,1H3
• InChIKey: WZJHOKLRSRQWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylsulfanyl)pyrimidin-4-yl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylsulfanyl)pyrimidin-4-yl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(methylthio)pyrimidin-4-yl]-2-(2-pyridin-4-ylethyl)-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): 2.3114512
• LogD (pH = 7.4): 2.7316005
• Log P: 2.7392452
• 摩尔折射率: 114.5421 cm^3
• 极化性: 43.29505 Å^3
• 极化表面积: 62.22 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: 2.35
• LOG S: -2.81
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5