1-ethyl-3-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 681603
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-22-16(24)19(3)14(23)17(22)5-7-20(8-6-17)11-13-12(2)18-15-21(13)9-10-25-15/h9-10H,4-8,11H2,1-3H3
• InChIKey: UBKXRJHEBZAODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.128759
• LogD (pH = 7.4): -0.3835696
• Log P: 0.20474224
• 摩尔折射率: 107.615 cm^3
• 极化性: 36.538445 Å^3
• 极化表面积: 61.16 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: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.46
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2