8-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 816568
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n12c(nc(cc1=O)CN1CCC3(OC(=O)NC3)CCC1)sc(c2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C16H20N4O3S/c1-11-8-20-13(21)7-12(18-14(20)24-11)9-19-5-2-3-16(4-6-19)10-17-15(22)23-16/h7-8H,2-6,9-10H2,1H3,(H,17,22)
• InChIKey: ISQDQAJXMYUXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.8534355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9499676
• LogD (pH = 7.4): 0.6457967
• Log P: 0.94882274
• 摩尔折射率: 93.645 cm^3
• 极化性: 35.306625 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2