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

• ChemBase编号: 323347
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1c(N2CC3(N(CC2)C)CCC(=O)NCC3)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H23N5OS/c1-19-9-10-20(12-4-7-17-14(18-12)22-2)11-15(19)5-3-13(21)16-8-6-15/h4,7H,3,5-6,8-11H2,1-2H3,(H,16,21)
• InChIKey: ZJXOWCKBGKYKFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.22181927
• Log P: 1.1987208
• 摩尔折射率: 90.9335 cm^3
• 极化性: 34.295235 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.986532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6905837

Provided by Chembridge

• Log P: 0.58
• LOG S: -2.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1