2-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 675586
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC2(C1)CCCNC2=O)C
• InChI: InChI=1S/C15H22N4O2S/c1-3-16-14-18-10(2)11(22-14)12(20)19-8-6-15(9-19)5-4-7-17-13(15)21/h3-9H2,1-2H3,(H,16,18)(H,17,21)
• InChIKey: XHEQILYUYJFGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.750292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43572742
• LogD (pH = 7.4): 0.4359072
• Log P: 0.4359097
• 摩尔折射率: 86.6457 cm^3
• 极化性: 32.09538 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -1.2
• LOG S: -1.84
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3