1-(2-methoxyethyl)-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: 500485
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N5O4S/c1-18-21(28-12-14-35-23(28)26-18)17-27-9-7-25(8-10-27)22(31)29(24(32)30(25)11-13-33-2)16-19-5-4-6-20(15-19)34-3/h4-6,12,14-15H,7-11,13,16-17H2,1-3H3
• InChIKey: YVDRQOBFPACUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9657706
• LogD (pH = 7.4): 0.77944946
• Log P: 1.3677607
• 摩尔折射率: 144.9857 cm^3
• 极化性: 51.171654 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.29
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6