2-ethyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 554750
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12=NCCCn1c(CC(=O)N1CC3(CN(C(=O)CC3)CC)CCC1)cs2
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2csc3=NCCCn23)CCC1=O
• InChI: InChI=1S/C19H28N4O2S/c1-2-21-13-19(7-5-16(21)24)6-3-9-22(14-19)17(25)11-15-12-26-18-20-8-4-10-23(15)18/h12H,2-11,13-14H2,1H3
• InChIKey: OSXOCUSJKMIZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2067882
• LogD (pH = 7.4): -0.04150576
• Log P: 0.04785359
• 摩尔折射率: 105.3032 cm^3
• 极化性: 39.955128 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3