1-ethyl-3-[(3-methoxyphenyl)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: 612117
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N5O3S/c1-4-29-23(31)28(15-18-6-5-7-19(14-18)32-3)21(30)24(29)8-10-26(11-9-24)16-20-17(2)25-22-27(20)12-13-33-22/h5-7,12-14H,4,8-11,15-16H2,1-3H3
• InChIKey: SZGYOEHMRRWOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-(3-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56196713
• LogD (pH = 7.4): 1.1832323
• Log P: 1.7715441
• 摩尔折射率: 138.6908 cm^3
• 极化性: 48.61801 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4