7-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 849589
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: n1c(N2CC3(OC(=O)N(C3)C)CCC2)cc(nc1N)Sc1sccc1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C16H19N5O2S2/c1-20-9-16(23-15(20)22)5-3-6-21(10-16)11-8-12(19-14(17)18-11)25-13-4-2-7-24-13/h2,4,7-8H,3,5-6,9-10H2,1H3,(H2,17,18,19)
• InChIKey: HJAWTLOIJSEAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-amino-6-(2-thienylthio)-4-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.406017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3920403
• LogD (pH = 7.4): 3.3600368
• Log P: 3.41438
• 摩尔折射率: 100.4198 cm^3
• 极化性: 37.377857 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.78
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3