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

• ChemBase编号: 848246
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(nc(c2)Sc2sccc2)N)CC1
• Canonical SMILES: Nc1nc(cc(n1)Sc1cccs1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H21N5OS2/c1-21-7-3-5-17(15(21)23)6-8-22(11-17)12-10-13(20-16(18)19-12)25-14-4-2-9-24-14/h2,4,9-10H,3,5-8,11H2,1H3,(H2,18,19,20)
• InChIKey: AKYSHFDKDXZRKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.47281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.430494
• LogD (pH = 7.4): 3.2492223
• Log P: 3.2836509
• 摩尔折射率: 103.987 cm^3
• 极化性: 38.485176 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.76
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3