2-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 387349
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(C(C)C)CCC3)CC1)sc(c2)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)sc(c2)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)22-7-4-5-19(17(22)25)6-8-21(12-19)11-15-9-16(24)23-10-14(3)26-18(23)20-15/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: XYCQARFHWJVXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5992636
• LogD (pH = 7.4): 1.1478885
• Log P: 1.7551928
• 摩尔折射率: 106.4109 cm^3
• 极化性: 40.098133 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.8
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3