5-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 374572
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C17H26N4O2S/c1-20-9-5-17(6-10-20)4-3-8-21(11-7-17)15(23)13-12-18-16(24-2)19-14(13)22/h12H,3-11H2,1-2H3,(H,18,19,22)
• InChIKey: FNMWAISFMAFWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2-(methylsulfanyl)-3H-pyrimidin-4-one
• 别名: 5-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]-2-(methylthio)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.439512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1840289
• LogD (pH = 7.4): -0.9852115
• Log P: -0.0042929077
• 摩尔折射率: 97.2505 cm^3
• 极化性: 37.385902 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2