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

• ChemBase编号: 541837
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)nc2n1ccs2)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-13(2)11-24-16(25)19(21(4)18(24)26)5-7-22(8-6-19)12-15-14(3)20-17-23(15)9-10-27-17/h9-10,13H,5-8,11-12H2,1-4H3
• InChIKey: CDJADBLVKMWYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-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): -1.2651912
• LogD (pH = 7.4): 0.48459154
• Log P: 1.0922375
• 摩尔折射率: 116.6106 cm^3
• 极化性: 40.203594 Å^3
• 极化表面积: 61.16 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: 0
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3