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

• ChemBase编号: 366824
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)nc2n1ccs2)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O2S/c1-19(2)17-30-23(32)26(31(25(30)33)12-9-21-7-5-4-6-8-21)10-13-28(14-11-26)18-22-20(3)27-24-29(22)15-16-34-24/h4-8,15-16,19H,9-14,17-18H2,1-3H3
• InChIKey: NKYJEWIYHAJCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2-phenylethyl)-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): 0.77187073
• LogD (pH = 7.4): 2.5170603
• Log P: 3.1053717
• 摩尔折射率: 145.9782 cm^3
• 极化性: 51.60146 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.01
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 6