8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 572957
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(ncc(CN2CCC3(OCC(C3)O)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C15H23N3O2S/c1-2-21-14-16-8-12(9-17-14)10-18-5-3-15(4-6-18)7-13(19)11-20-15/h8-9,13,19H,2-7,10-11H2,1H3
• InChIKey: OXSRESVNJKSOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0486586
• LogD (pH = 7.4): -0.27867535
• Log P: 0.69422007
• 摩尔折射率: 85.9917 cm^3
• 极化性: 33.25664 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.35
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4