6-methyl-4-[2-(methylsulfanyl)ethyl]-5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 464096
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: C1(=C(NC(=O)NC1CCSC)C)C(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: CSCCC1NC(=O)NC(=C1C(=O)N1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C17H27N3O3S/c1-12-14(13(5-10-24-2)19-16(22)18-12)15(21)20-8-9-23-17(11-20)6-3-4-7-17/h13H,3-11H2,1-2H3,(H2,18,19,22)
• InChIKey: NEFGKGWNPVBHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-(methylsulfanyl)ethyl]-5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4-methyl-6-[2-(methylsulfanyl)ethyl]-5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 6-methyl-4-[2-(methylthio)ethyl]-5-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.748129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48840722
• LogD (pH = 7.4): 0.48840812
• Log P: 0.48840988
• 摩尔折射率: 96.1338 cm^3
• 极化性: 36.95231 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4