9-ethyl-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 434196
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C17H27N5OS/c1-4-21-10-8-17(7-5-15(21)23)13-22(12-11-20(17)2)14-6-9-18-16(19-14)24-3/h6,9H,4-5,7-8,10-13H2,1-3H3
• InChIKey: FOUJMYPTVAQOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[2-(methylthio)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.920079
• LogD (pH = 7.4): 0.9986706
• Log P: 1.7792048
• 摩尔折射率: 100.5788 cm^3
• 极化性: 37.972427 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3