8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 437241
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)c1c(nc(s1)NCC)C)CC2)C)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C)C
• InChI: InChI=1S/C16H23N5O3S/c1-5-17-14-18-10(2)11(25-14)12(22)21-8-6-16(7-9-21)13(23)19(3)15(24)20(16)4/h5-9H2,1-4H3,(H,17,18)
• InChIKey: LSVJIYWQAFNZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.342773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23059028
• LogD (pH = 7.4): -0.23041013
• Log P: -0.23040783
• 摩尔折射率: 95.2718 cm^3
• 极化性: 35.216084 Å^3
• 极化表面积: 85.85 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: 1
• Log P: -1.02
• LOG S: -2.3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3