9-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 417377
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cnc(nc1)SCCCC)CC2
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H27N5OS/c1-2-3-10-24-16-19-11-14(12-20-16)13-22-8-4-17(5-9-22)15(23)18-6-7-21-17/h11-12,21H,2-10,13H2,1H3,(H,18,23)
• InChIKey: QNIIWJZQTGWSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[2-(butylthio)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.59934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2985568
• LogD (pH = 7.4): 0.6178591
• Log P: 1.1133536
• 摩尔折射率: 98.9234 cm^3
• 极化性: 38.357468 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.46
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6