7-methyl-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509217
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H20N4O2S/c1-15-13-16-10(8-21-13)11(19)18-7-5-14(9-18)4-3-6-17(2)12(14)20/h8H,3-7,9H2,1-2H3,(H,15,16)
• InChIKey: YNMASEZXANSOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.20812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4248105
• LogD (pH = 7.4): 0.42481843
• Log P: 0.42481852
• 摩尔折射率: 82.0462 cm^3
• 极化性: 30.343182 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.79
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2