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

• ChemBase编号: 732550
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCO)CC1)sc(c2)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-22-15(24)9-14(19-17(22)26-13)11-20-6-4-18(12-20)3-2-5-21(7-8-23)16(18)25/h9-10,23H,2-8,11-12H2,1H3
• InChIKey: RUUNIIJVGZDRDG-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0922403
• LogD (pH = 7.4): -0.3398597
• Log P: 0.29170775
• 摩尔折射率: 103.5358 cm^3
• 极化性: 38.90358 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.85
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4